(1S,9S)-11-{[(5Z)-4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 219135
• Molecular Formular: C18H21N3O2S2
• Molecular Mass: 375.50824
• Monoisotopic Mass: 375.10751893
• SMILES: C\1(=C\N2C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C2)/C(=O)N(C(=S)S1)CCC
• Canonical SMILES: CCCN1C(=S)S/C(=C\N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)/C1=O
• InChI: InChI=1S/C18H21N3O2S2/c1-2-6-20-17(23)15(25-18(20)24)11-19-8-12-7-13(10-19)14-4-3-5-16(22)21(14)9-12/h3-5,11-13H,2,6-10H2,1H3/b15-11-
• InChIKey: KHJKPVXTKZPIHE-PTNGSMBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{[(5Z)-4-oxo-3-propyl-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-propyl-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: 164275045
• PubChem CID: 16409054

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4782004
• LogD (pH = 7.4): 1.7362379
• Log P: 1.7407558
• Molar Refractivity: 108.5521 cm^3
• Polarizability: 40.34377 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