(1S,9S)-11-{3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 187678
• Molecular Formular: C26H27N3O5S2
• Molecular Mass: 525.63968
• Monoisotopic Mass: 525.13921298
• SMILES: N1(C(=S)S/C(=C/c2cc(c(cc2)OC)OC)/C1=O)CCC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: COc1ccc(cc1OC)/C=C\1/SC(=S)N(C1=O)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C26H27N3O5S2/c1-33-20-7-6-16(11-21(20)34-2)12-22-25(32)28(26(35)36-22)9-8-23(30)27-13-17-10-18(15-27)19-4-3-5-24(31)29(19)14-17/h3-7,11-12,17-18H,8-10,13-15H2,1-2H3/b22-12+
• InChIKey: YYYRHORPWVAFHM-WSDLNYQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-{3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164243588
• PubChem CID: 1765323

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9165918
• LogD (pH = 7.4): 1.9165925
• Log P: 1.9165925
• Molar Refractivity: 146.6695 cm^3
• Polarizability: 55.132107 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds