(9R)-11-{2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 187794
• Molecular Formular: C24H23N3O4S2
• Molecular Mass: 481.58712
• Monoisotopic Mass: 481.11299823
• SMILES: N1(C(=S)S/C(=C\c2cc(OC)ccc2)/C1=O)CC(=O)N1CC2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: COc1cccc(c1)/C=C/1\SC(=S)N(C1=O)CC(=O)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H23N3O4S2/c1-31-18-5-2-4-15(9-18)10-20-23(30)27(24(32)33-20)14-22(29)25-11-16-8-17(13-25)19-6-3-7-21(28)26(19)12-16/h2-7,9-10,16-17H,8,11-14H2,1H3/b20-10-
• InChIKey: XGKAKVSVYODRTF-JMIUGGIZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243704
• PubChem CID: 16396898

CALCULATED PROPERTIES

• Acid pKa: 15.213659
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8372511
• LogD (pH = 7.4): 1.8372511
• Log P: 1.8372511
• Molar Refractivity: 135.5069 cm^3
• Polarizability: 50.76435 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds