4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid

• ChemBase ID: 231699
• Molecular Formular: C17H12N4O3S2
• Molecular Mass: 384.43218
• Monoisotopic Mass: 384.03508226
• SMILES: n12c(nnc1SCC(=O)Nc1ccc(C(=O)O)cc1)sc1c2cccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)CSc1nnc2n1c1ccccc1s2
• InChI: InChI=1S/C17H12N4O3S2/c22-14(18-11-7-5-10(6-8-11)15(23)24)9-25-16-19-20-17-21(16)12-3-1-2-4-13(12)26-17/h1-8H,9H2,(H,18,22)(H,23,24)
• InChIKey: PFPVJRMLOISWDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid
• IUPAC Traditional name: 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetamido)benzoic acid
• Synonyms: 4-[2-(Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid

Database IDs

• MDL Number: MFCD01912174
• PubChem SID: 164287609
• PubChem CID: 2434903

CALCULATED PROPERTIES

• Acid pKa: 4.158858
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1748695
• LogD (pH = 7.4): -0.5734398
• Log P: 2.5334
• Molar Refractivity: 113.8383 cm^3
• Polarizability: 38.5186 Å^3
• Polar Surface Area: 96.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.759

Product Information

• Purity: 95%