2-[2-(3-benzamidobenzamido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 60498
• Molecular Formular: C19H15N3O4S
• Molecular Mass: 381.4051
• Monoisotopic Mass: 381.07832698
• SMILES: c1(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1cccc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C19H15N3O4S/c23-16(24)10-15-11-27-19(21-15)22-18(26)13-7-4-8-14(9-13)20-17(25)12-5-2-1-3-6-12/h1-9,11H,10H2,(H,20,25)(H,23,24)(H,21,22,26)
• InChIKey: QGAMSYPFNVLXQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-benzamidobenzamido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(3-benzamidobenzamido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: (2-{[3-(Benzoylamino)benzoyl]amino}-1,3-thiazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD09271329
• PubChem SID: 162026239
• PubChem CID: 16489180

CALCULATED PROPERTIES

• Acid pKa: 3.4721599
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5050483
• LogD (pH = 7.4): 0.1354223
• Log P: 3.5236568
• Molar Refractivity: 102.7423 cm^3
• Polarizability: 37.588524 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false