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

• ChemBase ID: 194414
• Molecular Formular: C19H18IN3O2S
• Molecular Mass: 479.33459
• Monoisotopic Mass: 479.01644583
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)c4c(I)cccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(=O)c1ccccc1I
• InChI: InChI=1S/C19H18IN3O2S/c20-15-5-2-1-4-14(15)18(25)21-19(26)22-9-12-8-13(11-22)16-6-3-7-17(24)23(16)10-12/h1-7,12-13H,8-11H2,(H,21,25,26)/t12?,13-/m0/s1
• InChIKey: JLKMOJANBJPBNA-ABLWVSNPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250324
• PubChem CID: 16398315

CALCULATED PROPERTIES

• Acid pKa: 13.662489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6581395
• LogD (pH = 7.4): 2.6581392
• Log P: 2.65814
• Molar Refractivity: 116.7607 cm^3
• Polarizability: 43.445637 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