(1S,9S)-11-{[(5Z)-3-(furan-2-ylmethyl)-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: 219219
• Molecular Formular: C20H19N3O3S2
• Molecular Mass: 413.51316
• Monoisotopic Mass: 413.08678348
• SMILES: N1(C(=S)S/C(=C\N2C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C2)/C1=O)Cc1occc1
• Canonical SMILES: S=C1S/C(=C\N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)/C(=O)N1Cc1ccco1
• InChI: InChI=1S/C20H19N3O3S2/c24-18-5-1-4-16-14-7-13(9-22(16)18)8-21(10-14)12-17-19(25)23(20(27)28-17)11-15-3-2-6-26-15/h1-6,12-14H,7-11H2/b17-12-
• InChIKey: PTLIOWPTKDPNIB-ATVHPVEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{[(5Z)-3-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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: 164275129
• PubChem CID: 16409133

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4143089
• LogD (pH = 7.4): 1.6423044
• Log P: 1.6461452
• Molar Refractivity: 116.283 cm^3
• Polarizability: 43.12782 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds