4-chloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide

• ChemBase ID: 194262
• Molecular Formular: C19H18ClN3O2S
• Molecular Mass: 387.88312
• Monoisotopic Mass: 387.08082551
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)c4ccc(cc4)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1ccc(cc1)C(=O)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H18ClN3O2S/c20-15-6-4-13(5-7-15)18(25)21-19(26)22-9-12-8-14(11-22)16-2-1-3-17(24)23(16)10-12/h1-7,12,14H,8-11H2,(H,21,25,26)/t12-,14-/m1/s1
• InChIKey: AKBAWETZQQHGRJ-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]benzamide
• IUPAC Traditional name: 4-chloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]benzamide

Database IDs

• PubChem SID: 164250172
• PubChem CID: 16398278

CALCULATED PROPERTIES

• Acid pKa: 13.930137
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3332396
• LogD (pH = 7.4): 2.3332398
• Log P: 2.33324
• Molar Refractivity: 108.203 cm^3
• Polarizability: 40.252537 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds