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

• ChemBase ID: 219126
• 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)CCc1ccccc1
• Canonical SMILES: S=C1S/C(=C\N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)/C(=O)N1CCc1ccccc1
• InChI: InChI=1S/C23H23N3O2S2/c27-21-8-4-7-19-18-11-17(13-26(19)21)12-24(14-18)15-20-22(28)25(23(29)30-20)10-9-16-5-2-1-3-6-16/h1-8,15,17-18H,9-14H2/b20-15-
• InChIKey: PQAARVOAKNUHBB-HKWRFOASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{[(5Z)-4-oxo-3-(2-phenylethyl)-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)-4-oxo-3-(2-phenylethyl)-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: 164275036
• PubChem CID: 16409043

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6120553
• LogD (pH = 7.4): 2.870043
• Log P: 2.8745599
• Molar Refractivity: 128.6471 cm^3
• Polarizability: 48.096317 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds