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

• ChemBase ID: 37754
• Molecular Formular: C17H12ClN3O4S
• Molecular Mass: 389.81288
• Monoisotopic Mass: 389.02370456
• SMILES: s1c(nnc1C(=O)Nc1cccc(c1)Cl)COc1ccc(cc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)NC(=O)c1nnc(s1)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H12ClN3O4S/c18-11-2-1-3-12(8-11)19-15(22)16-21-20-14(26-16)9-25-13-6-4-10(5-7-13)17(23)24/h1-8H,9H2,(H,19,22)(H,23,24)
• InChIKey: JTYKIULHDSANTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028258
• PubChem SID: 161001061
• PubChem CID: 25220633

CALCULATED PROPERTIES

• Acid pKa: 4.35279
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9437447
• LogD (pH = 7.4): 0.17308846
• Log P: 3.1193175
• Molar Refractivity: 98.8637 cm^3
• Polarizability: 36.33443 Å^3
• Polar Surface Area: 101.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false