(1S,9S)-11-{[(5Z)-3-(2-methylpropyl)-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: 219533
• Molecular Formular: C19H23N3O2S2
• Molecular Mass: 389.53482
• Monoisotopic Mass: 389.12316899
• SMILES: N1(C(=S)S/C(=C\N2C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C2)/C1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=S)S/C(=C\N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)/C1=O)C
• InChI: InChI=1S/C19H23N3O2S2/c1-12(2)7-22-18(24)16(26-19(22)25)11-20-8-13-6-14(10-20)15-4-3-5-17(23)21(15)9-13/h3-5,11-14H,6-10H2,1-2H3/b16-11-
• InChIKey: GEZHEUYLIGFUEF-WJDWOHSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{[(5Z)-3-(2-methylpropyl)-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-(2-methylpropyl)-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: 164275443
• PubChem CID: 16409435

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8432145
• LogD (pH = 7.4): 2.1012115
• Log P: 2.1057286
• Molar Refractivity: 113.0237 cm^3
• Polarizability: 42.184307 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z,E Isomers
• Classification: Derivatives & analogs of Natural Compounds