4-({5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl}methoxy)benzoic acid

• ChemBase ID: 37839
• Molecular Formular: C17H12ClN3O4S
• Molecular Mass: 389.81288
• Monoisotopic Mass: 389.02370456
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1)Cl)COc1ccc(cc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1nnc(s1)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H12ClN3O4S/c18-11-3-5-12(6-4-11)19-15(22)16-21-20-14(26-16)9-25-13-7-1-10(2-8-13)17(23)24/h1-8H,9H2,(H,19,22)(H,23,24)
• InChIKey: OPDFVXCINVCAGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl}methoxy)benzoic acid
• IUPAC Traditional name: 4-({5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl}methoxy)benzoic acid
• Synonyms: 4-[(5-{[(4-Chlorophenyl)amino]carbonyl}-1,3,4-thiadiazol-2-yl)methoxy]benzoic acid

Database IDs

• MDL Number: MFCD12028354
• PubChem SID: 161001146
• PubChem CID: 25220727

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.352802
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9439008
• LogD (pH = 7.4): 0.1849958
• Log P: 3.1193175
• Molar Refractivity: 98.8637 cm^3
• Polarizability: 36.330624 Å^3
• Polar Surface Area: 101.41 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false