(1S,9R)-11-{[(5Z)-3-butyl-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: 219167
• Molecular Formular: C19H23N3O2S2
• Molecular Mass: 389.53482
• Monoisotopic Mass: 389.12316899
• SMILES: C\1(=C\N2C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C2)/C(=O)N(C(=S)S1)CCCC
• Canonical SMILES: CCCCN1C(=S)S/C(=C\N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)/C1=O
• InChI: InChI=1S/C19H23N3O2S2/c1-2-3-7-21-18(24)16(26-19(21)25)12-20-9-13-8-14(11-20)15-5-4-6-17(23)22(15)10-13/h4-6,12-14H,2-3,7-11H2,1H3/b16-12-
• InChIKey: FDQNUJSHAAFABS-VBKFSLOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[(5Z)-3-butyl-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,9R)-11-{[(5Z)-3-butyl-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: 164275077
• PubChem CID: 16409084

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9227704
• LogD (pH = 7.4): 2.1808066
• Log P: 2.1853244
• Molar Refractivity: 113.1531 cm^3
• Polarizability: 42.184296 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds