(2E)-3-(dichloro-1,3-thiazol-5-yl)-1-phenylprop-2-en-1-one

• ChemBase ID: 254777
• Molecular Formular: C12H7Cl2NOS
• Molecular Mass: 284.16108
• Monoisotopic Mass: 282.96254021
• SMILES: n1c(c(sc1Cl)/C=C/C(=O)c1ccccc1)Cl
• Canonical SMILES: Clc1nc(c(s1)/C=C/C(=O)c1ccccc1)Cl
• InChI: InChI=1S/C12H7Cl2NOS/c13-11-10(17-12(14)15-11)7-6-9(16)8-4-2-1-3-5-8/h1-7H/b7-6+
• InChIKey: VQOZUGCMJDJWLK-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dichloro-1,3-thiazol-5-yl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dichloro-1,3-thiazol-5-yl)-1-phenylprop-2-en-1-one
• Synonyms: 3-(2,4-dichloro-1,3-thiazol-5-yl)-1-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD09863372
• PubChem SID: 164310687
• PubChem CID: 28818944

CALCULATED PROPERTIES

• Acid pKa: 14.56258
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4197936
• LogD (pH = 7.4): 4.4197936
• Log P: 4.4197936
• Molar Refractivity: 72.7615 cm^3
• Polarizability: 27.097242 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.701

Product Information

• Purity: 95%