(1S,9R)-11-(4-amino-3-methyl-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 221568
• Molecular Formular: C16H18N4O2S2
• Molecular Mass: 362.46972
• Monoisotopic Mass: 362.08711784
• SMILES: c1(c(n(c(=S)s1)C)N)C(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=C(c1sc(=S)n(c1N)C)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C16H18N4O2S2/c1-18-14(17)13(24-16(18)23)15(22)19-6-9-5-10(8-19)11-3-2-4-12(21)20(11)7-9/h2-4,9-10H,5-8,17H2,1H3
• InChIKey: VEFKGBKQCVDHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(4-amino-3-methyl-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(4-amino-3-methyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164277478
• PubChem CID: 29147687

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23604397
• LogD (pH = 7.4): 0.23612058
• Log P: 0.23612157
• Molar Refractivity: 111.8175 cm^3
• Polarizability: 37.808624 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds