N-(1,3-benzothiazol-2-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide

• ChemBase ID: 196993
• Molecular Formular: C20H20N4O2S
• Molecular Mass: 380.4634
• Monoisotopic Mass: 380.1306969
• SMILES: n12c([C@@H]3CN(CC(=O)Nc4nc5c(s4)cccc5)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(Nc1nc2c(s1)cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H20N4O2S/c25-18(22-20-21-15-4-1-2-6-17(15)27-20)12-23-9-13-8-14(11-23)16-5-3-7-19(26)24(16)10-13/h1-7,13-14H,8-12H2,(H,21,22,25)
• InChIKey: GPGPCHBOJBRVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetamide

Database IDs

• PubChem SID: 164252903
• PubChem CID: 1750092

CALCULATED PROPERTIES

• Acid pKa: 10.569735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.695527
• LogD (pH = 7.4): 1.7737905
• Log P: 1.8399554
• Molar Refractivity: 107.1289 cm^3
• Polarizability: 40.837215 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds