(1S,9R)-11-{2-[(5Z)-5-(furan-2-ylmethylidene)-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: 214733
• Molecular Formular: C21H19N3O4S2
• Molecular Mass: 441.52326
• Monoisotopic Mass: 441.0816981
• SMILES: N1(C(=S)S/C(=C\c2occc2)/C1=O)CC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CN1C(=S)S/C(=C\c2ccco2)/C1=O
• InChI: InChI=1S/C21H19N3O4S2/c25-18-5-1-4-16-14-7-13(10-23(16)18)9-22(11-14)19(26)12-24-20(27)17(30-21(24)29)8-15-3-2-6-28-15/h1-6,8,13-14H,7,9-12H2/b17-8-
• InChIKey: SLRNLKYCVLLHLA-IUXPMGMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(5Z)-5-(furan-2-ylmethylidene)-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: (1S,9R)-11-{2-[(5Z)-5-(furan-2-ylmethylidene)-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: 164270643
• PubChem CID: 16405426

CALCULATED PROPERTIES

• Acid pKa: 15.213659
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.055169
• LogD (pH = 7.4): 1.055169
• Log P: 1.055169
• Molar Refractivity: 121.4346 cm^3
• Polarizability: 45.1377 Å^3
• Polar Surface Area: 74.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds