(1S,9S)-11-{[(5Z)-3-(3-methoxypropyl)-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: 219145
• Molecular Formular: C19H23N3O3S2
• Molecular Mass: 405.53422
• Monoisotopic Mass: 405.11808361
• SMILES: C\1(=C\N2C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C2)/C(=O)N(C(=S)S1)CCCOC
• Canonical SMILES: COCCCN1C(=S)S/C(=C\N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)/C1=O
• InChI: InChI=1S/C19H23N3O3S2/c1-25-7-3-6-21-18(24)16(27-19(21)26)12-20-9-13-8-14(11-20)15-4-2-5-17(23)22(15)10-13/h2,4-5,12-14H,3,6-11H2,1H3/b16-12-
• InChIKey: XGUVUTIUBUSHIS-VBKFSLOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{[(5Z)-3-(3-methoxypropyl)-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-methoxypropyl)-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: 164275055
• PubChem CID: 16409064

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.61186624
• LogD (pH = 7.4): 0.869892
• Log P: 0.8744097
• Molar Refractivity: 115.1884 cm^3
• Polarizability: 42.886158 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds