(1S,9S)-11-{[(5Z)-3-(3-ethoxypropyl)-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: 219660
• Molecular Formular: C20H25N3O3S2
• Molecular Mass: 419.5608
• Monoisotopic Mass: 419.13373368
• SMILES: C\1(=C\N2C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C2)/C(=O)N(C(=S)S1)CCCOCC
• Canonical SMILES: CCOCCCN1C(=S)S/C(=C\N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)/C1=O
• InChI: InChI=1S/C20H25N3O3S2/c1-2-26-8-4-7-22-19(25)17(28-20(22)27)13-21-10-14-9-15(12-21)16-5-3-6-18(24)23(16)11-14/h3,5-6,13-15H,2,4,7-12H2,1H3/b17-13-
• InChIKey: MIIUIDCZQZRCGB-LGMDPLHJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{[(5Z)-3-(3-ethoxypropyl)-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-(3-ethoxypropyl)-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: 164275570
• PubChem CID: 16409551

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9686742
• LogD (pH = 7.4): 1.2267
• Log P: 1.2312176
• Molar Refractivity: 119.937 cm^3
• Polarizability: 44.724884 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds