2-[({5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]acetic acid

• ChemBase ID: 37767
• Molecular Formular: C12H10FN3O3S2
• Molecular Mass: 327.3545032
• Monoisotopic Mass: 327.01476142
• SMILES: s1c(nnc1C(=O)Nc1cc(ccc1)F)CSCC(=O)O
• Canonical SMILES: OC(=O)CSCc1nnc(s1)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C12H10FN3O3S2/c13-7-2-1-3-8(4-7)14-11(19)12-16-15-9(21-12)5-20-6-10(17)18/h1-4H,5-6H2,(H,14,19)(H,17,18)
• InChIKey: WLDWBBMKQLADJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]acetic acid
• IUPAC Traditional name: [({5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]acetic acid
• Synonyms: {[(5-{[(3-Fluorophenyl)amino]carbonyl}-1,3,4-thiadiazol-2-yl)methyl]thio}acetic acid

Database IDs

• MDL Number: MFCD12028271
• PubChem SID: 161001074
• PubChem CID: 25220646

CALCULATED PROPERTIES

• Acid pKa: 3.026787
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.174923
• LogD (pH = 7.4): -2.2467294
• Log P: 1.2637123
• Molar Refractivity: 79.7694 cm^3
• Polarizability: 28.89353 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false