1-{2-[(5-chloropyridin-2-yl)amino]-1,3-thiazol-5-yl}ethan-1-one

• ChemBase ID: 43559
• Molecular Formular: C10H8ClN3OS
• Molecular Mass: 253.70802
• Monoisotopic Mass: 253.00766057
• SMILES: c1(sc(cn1)C(=O)C)Nc1ncc(Cl)cc1
• Canonical SMILES: Clc1ccc(nc1)Nc1ncc(s1)C(=O)C
• InChI: InChI=1S/C10H8ClN3OS/c1-6(15)8-5-13-10(16-8)14-9-3-2-7(11)4-12-9/h2-5H,1H3,(H,12,13,14)
• InChIKey: YXRAZGRCAWCTNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(5-chloropyridin-2-yl)amino]-1,3-thiazol-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-[(5-chloropyridin-2-yl)amino]-1,3-thiazol-5-yl}ethanone
• Synonyms: 1-{2-[(5-Chloro-2-pyridinyl)amino]-1,3-thiazol-5-yl}-1-ethanone; 1-{2-[(5-Chloro-2-pyridinyl)amino]-1,3-thiazol-5-yl}ethan-1-one; 5-Acetyl-2-[(5-chloropyridin-2-yl)amino]-1,3-thiazole

Database IDs

• MDL Number: MFCD09817445
• PubChem SID: 162048322
• PubChem CID: 24213846

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.418688
• Log P: 2.4271312
• Molar Refractivity: 62.3742 cm^3
• Polarizability: 23.65349 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.096772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.425982

PROPERTIES

Physical Property

• Melting Point: 250 - 252 °C; 250-252°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%