(1S,9S)-11-{[(5Z)-3-(butan-2-yl)-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: 219117
• 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)C(CC)C
• Canonical SMILES: CCC(N1C(=S)S/C(=C\N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)/C1=O)C
• InChI: InChI=1S/C19H23N3O2S2/c1-3-12(2)22-18(24)16(26-19(22)25)11-20-8-13-7-14(10-20)15-5-4-6-17(23)21(15)9-13/h4-6,11-14H,3,7-10H2,1-2H3/b16-11-
• InChIKey: LSWSUFSLHHXTPZ-WJDWOHSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{[(5Z)-3-(butan-2-yl)-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)-4-oxo-3-(sec-butyl)-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: 164275027
• PubChem CID: 16409034

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9108977
• LogD (pH = 7.4): 2.1531742
• Log P: 2.1573308
• Molar Refractivity: 112.9709 cm^3
• Polarizability: 42.184437 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