{[5-(4-chlorophenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}formic acid

• ChemBase ID: 60500
• Molecular Formular: C11H8ClN3O4S
• Molecular Mass: 313.71692
• Monoisotopic Mass: 312.99240443
• SMILES: c1(sc(nn1)COc1ccc(Cl)cc1)NC(=O)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)OCc1nnc(s1)NC(=O)C(=O)O
• InChI: InChI=1S/C11H8ClN3O4S/c12-6-1-3-7(4-2-6)19-5-8-14-15-11(20-8)13-9(16)10(17)18/h1-4H,5H2,(H,17,18)(H,13,15,16)
• InChIKey: CQJGJACBJLXSAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(4-chlorophenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}formic acid
• IUPAC Traditional name: {[5-(4-chlorophenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}formic acid
• Synonyms: ({5-[(4-Chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}amino)(oxo)acetic acid

Database IDs

• MDL Number: MFCD09271331
• PubChem SID: 162026241
• PubChem CID: 16489182

CALCULATED PROPERTIES

• Acid pKa: 1.167473
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5937699
• LogD (pH = 7.4): -1.6550958
• Log P: 1.8738594
• Molar Refractivity: 72.728 cm^3
• Polarizability: 26.92592 Å^3
• Polar Surface Area: 101.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false