2-{[4-(chloromethyl)-1,3-thiazol-2-yl]methyl}-1,3-benzothiazole

• ChemBase ID: 85880
• Molecular Formular: C12H9ClN2S2
• Molecular Mass: 280.79626
• Monoisotopic Mass: 279.98956798
• SMILES: n1c(sc2ccccc12)Cc1nc(cs1)CCl
• Canonical SMILES: ClCc1csc(n1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C12H9ClN2S2/c13-6-8-7-16-11(14-8)5-12-15-9-3-1-2-4-10(9)17-12/h1-4,7H,5-6H2
• InChIKey: UMGZWCFDKZTZMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(chloromethyl)-1,3-thiazol-2-yl]methyl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{[4-(chloromethyl)-1,3-thiazol-2-yl]methyl}-1,3-benzothiazole
• Synonyms: 2-{[4-(Chloromethyl)-1,3-thiazol-2-yl]methyl}-1,3-benzothiazole hydrochloride; 2-{[4-(chloromethyl)-1,3-thiazol-2-yl]methyl}-1,3-benzothiazole

Database IDs

• CAS Number: 342405-25-8
• MDL Number: MFCD03011712; MFCD11519393
• PubChem SID: 162072996
• PubChem CID: 737185

CALCULATED PROPERTIES

• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7754884
• LogD (pH = 7.4): 3.7759225
• Log P: 3.775928
• Molar Refractivity: 70.3216 cm^3
• Polarizability: 28.416405 Å^3

PROPERTIES

Physical Property

• Partition Coefficient: 2.733

Product Information

• Purity: 90+%
• Salt Data: HCl