2-amino-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 89327
• Molecular Formular: C11H10ClN3OS
• Molecular Mass: 267.7346
• Monoisotopic Mass: 267.02331064
• SMILES: n1c(sc(c1)C(=O)Nc1c(cccc1Cl)C)N
• Canonical SMILES: Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C11H10ClN3OS/c1-6-3-2-4-7(12)9(6)15-10(16)8-5-14-11(13)17-8/h2-5H,1H3,(H2,13,14)(H,15,16)
• InChIKey: VVOXTERFTAJMAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• Synonyms: 2-Amino-5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazole; 2-Amino-5-[(6-chloro-o-tolyl)carbamoyl]-1,3-thiazole; 2-Amino-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide; 2-Amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide

Database IDs

• CAS Number: 302964-24-5
• MDL Number: MFCD10000630
• PubChem SID: 162076207
• PubChem CID: 21911644

CALCULATED PROPERTIES

• Acid pKa: 11.258179
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8273766
• LogD (pH = 7.4): 2.8290732
• Log P: 2.8291528
• Molar Refractivity: 70.6037 cm^3
• Polarizability: 25.581882 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Keep Cold

Product Information

• Purity: 95+%; 97%