2-chloro-4-(5-methylthiophen-2-yl)-1,3-thiazole

• ChemBase ID: 238026
• Molecular Formular: C8H6ClNS2
• Molecular Mass: 215.72294
• Monoisotopic Mass: 214.96301888
• SMILES: c1(nc(sc1)Cl)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1csc(n1)Cl
• InChI: InChI=1S/C8H6ClNS2/c1-5-2-3-7(12-5)6-4-11-8(9)10-6/h2-4H,1H3
• InChIKey: MKAHXZUMVLHDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(5-methylthiophen-2-yl)-1,3-thiazole
• IUPAC Traditional name: 2-chloro-4-(5-methylthiophen-2-yl)-1,3-thiazole
• Synonyms: 2-chloro-4-(5-methylthiophen-2-yl)-1,3-thiazole

Database IDs

• MDL Number: MFCD17249929
• PubChem SID: 164293936
• PubChem CID: 62941980

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.002137
• LogD (pH = 7.4): 4.0021377
• Log P: 4.0021377
• Molar Refractivity: 53.0027 cm^3
• Polarizability: 21.478613 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.732

Product Information

• Purity: 95%