(9S)-11-{3-[(5E)-5-[(2-fluorophenyl)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: 198398
• Molecular Formular: C24H22FN3O3S2
• Molecular Mass: 483.5781832
• Monoisotopic Mass: 483.1086618
• SMILES: N1(C(=S)S/C(=C/c2c(F)cccc2)/C1=O)CCC(=O)N1CC2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=C(N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)CCN1C(=S)S/C(=C/c2ccccc2F)/C1=O
• InChI: InChI=1S/C24H22FN3O3S2/c25-18-5-2-1-4-16(18)11-20-23(31)27(24(32)33-20)9-8-21(29)26-12-15-10-17(14-26)19-6-3-7-22(30)28(19)13-15/h1-7,11,15,17H,8-10,12-14H2/b20-11+
• InChIKey: NLSHNWSUSLXCGU-RGVLZGJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-11-{3-[(5E)-5-[(2-fluorophenyl)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: (9S)-11-{3-[(5E)-5-[(2-fluorophenyl)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: 164254308
• PubChem CID: 16399170

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3746362
• LogD (pH = 7.4): 2.374637
• Log P: 2.374637
• Molar Refractivity: 133.9595 cm^3
• Polarizability: 49.757557 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds