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

• ChemBase ID: 37738
• Molecular Formular: C18H15N3O4S
• Molecular Mass: 369.3944
• Monoisotopic Mass: 369.07832698
• SMILES: s1c(nnc1C(=O)Nc1cccc(c1)C(=O)O)COc1cccc(c1)C
• Canonical SMILES: Cc1cccc(c1)OCc1nnc(s1)C(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H15N3O4S/c1-11-4-2-7-14(8-11)25-10-15-20-21-17(26-15)16(22)19-13-6-3-5-12(9-13)18(23)24/h2-9H,10H2,1H3,(H,19,22)(H,23,24)
• InChIKey: ZYLVSCCETQSWOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028244
• PubChem SID: 161001045
• PubChem CID: 25220618

CALCULATED PROPERTIES

• Acid pKa: 3.9178078
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4402046
• LogD (pH = 7.4): -0.17566313
• Log P: 3.0286942
• Molar Refractivity: 99.1001 cm^3
• Polarizability: 36.157036 Å^3
• Polar Surface Area: 101.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false