methyl 4-{[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methoxy}benzoate

• ChemBase ID: 37804
• Molecular Formular: C18H15N3O4S
• Molecular Mass: 369.3944
• Monoisotopic Mass: 369.07832698
• SMILES: s1c(nnc1C(=O)Nc1ccccc1)COc1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)OCc1nnc(s1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H15N3O4S/c1-24-18(23)12-7-9-14(10-8-12)25-11-15-20-21-17(26-15)16(22)19-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,22)
• InChIKey: SWWBEDZTMZLDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methoxy}benzoate
• IUPAC Traditional name: methyl 4-{[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methoxy}benzoate
• Synonyms: Methyl 4-{[5-(anilinocarbonyl)-1,3,4-thiadiazol-2-yl]methoxy}benzoate

Database IDs

• MDL Number: MFCD12028310
• PubChem SID: 161001111
• PubChem CID: 25220685

CALCULATED PROPERTIES

• Acid pKa: 9.415732
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8611166
• LogD (pH = 7.4): 2.857207
• Log P: 2.861167
• Molar Refractivity: 98.828 cm^3
• Polarizability: 36.47375 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false