CAS No.: 1242137-15-0 — 4-(3-(4-Cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)-2-fluorobenzoic acid (Enzalutamide Carboxylic Acid Metabolite (M1))

1. Primary Information

English name:	4-(3-(4-Cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)-2-fluorobenzoic acid
CAS No.:	1242137-15-0
Molecular formula:	C₂₀H₁₃F₄N₃O₃S
Molecular weight:	451.4 g/mol
SMILES:	CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)O)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1mg	HPLC≥98%	5760	2-8℃	in stock	-
Kehua Intelligence	5mg	98%	1040	2-8℃	in stock	-
Kehua Intelligence	10mg	98%	1640	2-8℃	in stock	-
Kehua Intelligence	25mg	98%	2400	2-8℃	in stock	-
Kehua Intelligence	100mg	98%	5600	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 44 46 0 0 0 0 0 0 0999 V2000 0.1184 -0.9365 1.8222 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2372 1.0739 0.2062 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6770 -2.7935 -1.1499 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2612 -2.7508 0.3386 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5866 -1.8626 -1.6130 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 2.9234 -1.2556 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4110 -3.0713 -0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6023 -1.1405 0.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 0.8216 0.1159 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 1.0185 0.1098 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5103 -0.1658 0.6821 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 2.1437 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 2.0921 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8024 2.3691 -1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 3.2987 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2236 0.2628 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 0.1814 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2291 0.7610 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 0.9486 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 -1.2084 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 -0.4454 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0687 1.7160 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1242 -0.6971 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1259 0.3263 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 -1.8306 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2112 -1.0635 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4360 1.4645 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9638 0.2579 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6546 -2.0008 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5106 -1.7164 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3701 0.0240 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 2.4664 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 3.2866 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 1.5413 -2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 3.1057 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 4.2348 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 3.4875 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8715 2.0258 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 -1.8389 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 -1.1783 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 2.6580 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 -2.9135 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0763 2.2191 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2923 -3.5019 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 24 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 13 2 0 0 0 0 7 30 1 0 0 0 0 7 44 1 0 0 0 0 8 30 2 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 31 3 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 27 2 0 0 0 0 22 41 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 28 31 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid

4.2 InChI

InChI=1S/C20H13F4N3O3S/c1-19(2)17(30)26(11-4-3-10(9-25)14(7-11)20(22,23)24)18(31)27(19)12-5-6-13(16(28)29)15(21)8-12/h3-8H,1-2H3,(H,28,29)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)