1. Primary Information
| English name: | 2-[(2E,5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid |
| CAS No.: | 786643-20-7 |
| Molecular formula: | C42H35N3O4S3 |
| Molecular weight: | 741.9 g/mol |
| SMILES: | CCN1C(=O)C(=C2N(C(=O)C(=CC3=CC4=C(C=C3)N(C5C4CCC5)C6=CC=C(C=C6)C=C(C7=CC=CC=C7)C8=CC=CC=C8)S2)CC(=O)O)SC1=S |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 50mg | 95% | 1440 | RT | in stock | - |
| Kehua Intelligence | 100mg | 95% | 2344 | RT | in stock | - |
| Kehua Intelligence | 500mg | 95% | 7040 | RT | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[(2E,5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
4.2 InChI
InChI=1S/C42H35N3O4S3/c1-2-43-40(49)38(52-42(43)50)41-44(25-37(46)47)39(48)36(51-41)24-27-18-21-35-33(23-27)31-14-9-15-34(31)45(35)30-19-16-26(17-20-30)22-32(28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-13,16-24,31,34H,2,9,14-15,25H2,1H3,(H,46,47)/b36-24-,41-38+
4.3 InChIKey
OZFUEQNYOBIXTB-SJIUXOFISA-N
4.4 Canonical SMILES
CCN1C(=O)C(=C2N(C(=O)C(=CC3=CC4=C(C=C3)N(C5C4CCC5)C6=CC=C(C=C6)C=C(C7=CC=CC=C7)C8=CC=CC=C8)S2)CC(=O)O)SC1=S
4.5 Isomeric SMILES
CCN1C(=O)/C(=C\2/N(C(=O)/C(=C/C3=CC4=C(C=C3)N(C5C4CCC5)C6=CC=C(C=C6)C=C(C7=CC=CC=C7)C8=CC=CC=C8)/S2)CC(=O)O)/SC1=S
