1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one

• ChemBase ID: 79790
• Molecular Formular: C14H10ClNOS2
• Molecular Mass: 307.8183
• Monoisotopic Mass: 306.98923363
• SMILES: n1c(c2ccc(s2)C(=O)CCCl)sc2c1cccc2
• Canonical SMILES: ClCCC(=O)c1ccc(s1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H10ClNOS2/c15-8-7-10(17)12-5-6-13(18-12)14-16-9-3-1-2-4-11(9)19-14/h1-6H,7-8H2
• InChIKey: ILHUXJBPCOIAQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one
• IUPAC Traditional name: 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one
• Synonyms: 1-[5-(1,3-benzothiazol-2-yl)-2-thienyl]-3-chloropropan-1-one

Database IDs

• MDL Number: MFCD00204996
• PubChem SID: 162044553
• PubChem CID: 2775468

CALCULATED PROPERTIES

• Log P: 4.3798337
• Molar Refractivity: 88.7597 cm^3
• Polarizability: 31.985163 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.041513
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3798027
• LogD (pH = 7.4): 4.379833