(1R,9S)-N-(2,1,3-benzoxadiazol-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase ID: 219870
• Molecular Formular: C18H17N5O2S
• Molecular Mass: 367.42488
• Monoisotopic Mass: 367.11029581
• SMILES: n12c([C@@H]3CN(C(=S)Nc4c5c(non5)ccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1cccc2c1non2
• InChI: InChI=1S/C18H17N5O2S/c24-16-6-2-5-15-12-7-11(9-23(15)16)8-22(10-12)18(26)19-13-3-1-4-14-17(13)21-25-20-14/h1-6,11-12H,7-10H2,(H,19,26)
• InChIKey: GBYCFUIFOBXNKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-N-(2,1,3-benzoxadiazol-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide
• IUPAC Traditional name: (1R,9S)-N-(2,1,3-benzoxadiazol-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide

Database IDs

• PubChem SID: 164275780
• PubChem CID: 17571746

CALCULATED PROPERTIES

• Acid pKa: 9.1232815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4775816
• LogD (pH = 7.4): 1.4699526
• Log P: 1.47768
• Molar Refractivity: 105.6937 cm^3
• Polarizability: 39.315823 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds