3-(2,6-dichlorophenyl)-5-methyl-N-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,2-oxazole-4-carboxamide

• ChemBase ID: 194660
• Molecular Formular: C23H20Cl2N4O3S
• Molecular Mass: 503.4009
• Monoisotopic Mass: 502.06331688
• SMILES: c1(c(C(=O)NC(=S)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)c(on1)C)c1c(Cl)cccc1Cl
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C23H20Cl2N4O3S/c1-12-19(21(27-32-12)20-15(24)4-2-5-16(20)25)22(31)26-23(33)28-9-13-8-14(11-28)17-6-3-7-18(30)29(17)10-13/h2-7,13-14H,8-11H2,1H3,(H,26,31,33)/t13?,14-/m0/s1
• InChIKey: OKRMAAHCWGGCKE-KZUDCZAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorophenyl)-5-methyl-N-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 3-(2,6-dichlorophenyl)-5-methyl-N-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]-1,2-oxazole-4-carboxamide

Database IDs

• PubChem SID: 164250570
• PubChem CID: 1748318

CALCULATED PROPERTIES

• Acid pKa: 12.813245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5344646
• LogD (pH = 7.4): 3.5344634
• Log P: 3.5344672
• Molar Refractivity: 134.3637 cm^3
• Polarizability: 50.881935 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds