2-{2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione

• ChemBase ID: 214972
• Molecular Formular: C20H19N3O5S
• Molecular Mass: 413.44696
• Monoisotopic Mass: 413.10454172
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C20H19N3O5S/c24-18-7-3-5-16-14-8-13(10-22(16)18)9-21(11-14)19(25)12-23-20(26)15-4-1-2-6-17(15)29(23,27)28/h1-7,13-14H,8-12H2
• InChIKey: UIQINSXLAMHNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}-2,3-dihydro-1λ^6,2-benzothiazole-1,1,3-trione
• IUPAC Traditional name: 2-{2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}-1λ^6,2-benzothiazole-1,1,3-trione

Database IDs

• PubChem SID: 164270882
• PubChem CID: 7097098

CALCULATED PROPERTIES

• Acid pKa: 13.746022
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.29609275
• LogD (pH = 7.4): -0.29609293
• Log P: -0.29609272
• Molar Refractivity: 107.2261 cm^3
• Polarizability: 40.360756 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds