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

• ChemBase ID: 37791
• Molecular Formular: C19H17N3O4S
• Molecular Mass: 383.42098
• Monoisotopic Mass: 383.09397704
• SMILES: s1c(nnc1C(=O)Nc1cccc(c1)C)COc1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)OCc1nnc(s1)C(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C19H17N3O4S/c1-12-4-3-5-14(10-12)20-17(23)18-22-21-16(27-18)11-26-15-8-6-13(7-9-15)19(24)25-2/h3-10H,11H2,1-2H3,(H,20,23)
• InChIKey: CWYNPIFZELZTNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028296
• PubChem SID: 161001098
• PubChem CID: 25220671

CALCULATED PROPERTIES

• Acid pKa: 9.685769
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3745613
• LogD (pH = 7.4): 3.372457
• Log P: 3.3745883
• Molar Refractivity: 103.8692 cm^3
• Polarizability: 38.231113 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