3-oxo-7-thia-2-azatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-6-carboxylic acid

• ChemBase ID: 17487
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: C12(N(c3c(S1)cccc3)C(=O)CC2)C(=O)O
• Canonical SMILES: O=C1CCC2(N1c1ccccc1S2)C(=O)O
• InChI: InChI=1S/C11H9NO3S/c13-9-5-6-11(10(14)15)12(9)7-3-1-2-4-8(7)16-11/h1-4H,5-6H2,(H,14,15)
• InChIKey: PHSHEPQIYFWWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-7-thia-2-azatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-6-carboxylic acid; 3-oxo-7-thia-2-azatricyclo[6.4.0.0^2,^6]dodeca-1(12),8,10-triene-6-carboxylic acid
• IUPAC Traditional name: 3-oxo-7-thia-2-azatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-6-carboxylic acid; 3-oxo-7-thia-2-azatricyclo[6.4.0.0^2,^6]dodeca-1(12),8,10-triene-6-carboxylic acid
• Synonyms: 1-Oxo-2,3-dihydro-1H-benzo[d]pyrrolo[2,1-b]-thiazole-3a-carboxylic acid; 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a(1H)-carboxylic acid

Database IDs

• MDL Number: MFCD06347060
• PubChem SID: 160980794
• PubChem CID: 3162830

CALCULATED PROPERTIES

• Acid pKa: 3.2935495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62774605
• LogD (pH = 7.4): -1.8662301
• Log P: 1.5612289
• Molar Refractivity: 59.0601 cm^3
• Polarizability: 22.88896 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 1.725

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%