(1S,9S)-11-{[(5Z)-3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 219531
• Molecular Formular: C23H23N3O2S2
• Molecular Mass: 437.57762
• Monoisotopic Mass: 437.12316899
• SMILES: N1(C(=S)S/C(=C\N2C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C2)/C1=O)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1C(=S)S/C(=C\N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)/C1=O
• InChI: InChI=1S/C23H23N3O2S2/c1-15-5-7-16(8-6-15)11-26-22(28)20(30-23(26)29)14-24-10-17-9-18(13-24)19-3-2-4-21(27)25(19)12-17/h2-8,14,17-18H,9-13H2,1H3/b20-14-
• InChIKey: HWMYISNMJZMJMA-ZHZULCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{[(5Z)-3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-{[(5Z)-3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164275441
• PubChem CID: 16409433

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.827399
• LogD (pH = 7.4): 3.0945861
• Log P: 3.09932
• Molar Refractivity: 128.9333 cm^3
• Polarizability: 48.016514 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds