4-[5-(4-chlorophenoxymethyl)-1,3,4-thiadiazole-2-amido]benzoic acid

• ChemBase ID: 37748
• Molecular Formular: C17H12ClN3O4S
• Molecular Mass: 389.81288
• Monoisotopic Mass: 389.02370456
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1)C(=O)O)COc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)OCc1nnc(s1)C(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H12ClN3O4S/c18-11-3-7-13(8-4-11)25-9-14-20-21-16(26-14)15(22)19-12-5-1-10(2-6-12)17(23)24/h1-8H,9H2,(H,19,22)(H,23,24)
• InChIKey: YMNILFAUXNGGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-chlorophenoxymethyl)-1,3,4-thiadiazole-2-amido]benzoic acid
• IUPAC Traditional name: 4-[5-(4-chlorophenoxymethyl)-1,3,4-thiadiazole-2-amido]benzoic acid
• Synonyms: 4-[({5-[(4-Chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}carbonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD12028252
• PubChem SID: 161001055
• PubChem CID: 25220627

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.1480236
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7513007
• LogD (pH = 7.4): 0.04868166
• Log P: 3.1193175
• Molar Refractivity: 98.8637 cm^3
• Polarizability: 36.327667 Å^3
• Polar Surface Area: 101.41 Å^2
• Rotatable Bonds: 6

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false