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

• ChemBase ID: 186428
• Molecular Formular: C24H23N3O3S2
• Molecular Mass: 465.58772
• Monoisotopic Mass: 465.11808361
• SMILES: N1(C(=S)S/C(=C/c2ccccc2)/C1=O)CCC(=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)CCN1C(=S)S/C(=C/c2ccccc2)/C1=O
• InChI: InChI=1S/C24H23N3O3S2/c28-21(25-13-17-11-18(15-25)19-7-4-8-22(29)27(19)14-17)9-10-26-23(30)20(32-24(26)31)12-16-5-2-1-3-6-16/h1-8,12,17-18H,9-11,13-15H2/b20-12+
• InChIKey: UABYVHZWHIGOCG-UDWIEESQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{3-[(5E)-4-oxo-5-(phenylmethylidene)-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,9R)-11-{3-[(5E)-4-oxo-5-(phenylmethylidene)-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: 164242338
• PubChem CID: 1801532

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2319343
• LogD (pH = 7.4): 2.231935
• Log P: 2.231935
• Molar Refractivity: 133.7431 cm^3
• Polarizability: 50.080383 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds