2-(propan-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 292350
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: CC(C)c1nc(cs1)C(=O)N
• Canonical SMILES: CC(c1scc(n1)C(=O)N)C
• InChI: InChI=1S/C7H10N2OS/c1-4(2)7-9-5(3-11-7)6(8)10/h3-4H,1-2H3,(H2,8,10)
• InChIKey: ZHTIQAPVCFSHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-isopropyl-1,3-thiazole-4-carboxamide
• Synonyms: 2-Isopropylthiazole-4-carboxamide

Database IDs

• CAS Number: 390386-23-9
• PubChem SID: 180677881
• PubChem CID: 11126703

CALCULATED PROPERTIES

• Acid pKa: 14.142543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2351142
• LogD (pH = 7.4): 1.2351161
• Log P: 1.2351161
• Molar Refractivity: 43.6149 cm^3
• Polarizability: 16.45361 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%