N-[(2Z)-4-chloro-3-(3-chloropropyl)-5-formyl-2,3-dihydro-1,3-thiazol-2-ylidene]benzenesulfonamide

• ChemBase ID: 233425
• Molecular Formular: C13H12Cl2N2O3S2
• Molecular Mass: 379.28198
• Monoisotopic Mass: 377.96663961
• SMILES: c\1(=N\S(=O)(=O)c2ccccc2)/n(c(c(s1)C=O)Cl)CCCCl
• Canonical SMILES: ClCCCn1/c(=N/S(=O)(=O)c2ccccc2)/sc(c1Cl)C=O
• InChI: InChI=1S/C13H12Cl2N2O3S2/c14-7-4-8-17-12(15)11(9-18)21-13(17)16-22(19,20)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2/b16-13-
• InChIKey: LLKYUKDABCWPOE-SSZFMOIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2Z)-4-chloro-3-(3-chloropropyl)-5-formyl-2,3-dihydro-1,3-thiazol-2-ylidene]benzenesulfonamide
• IUPAC Traditional name: N-[(2Z)-4-chloro-3-(3-chloropropyl)-5-formyl-1,3-thiazol-2-ylidene]benzenesulfonamide
• Synonyms: N-[(2Z)-4-chloro-3-(3-chloropropyl)-5-formyl-1,3-thiazol-2(3H)-ylidene]benzenesulfonamide

Database IDs

• MDL Number: MFCD03960609
• PubChem SID: 164289335
• PubChem CID: 6362905

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.837293
• Log P: 2.837293
• Molar Refractivity: 100.7446 cm^3
• Polarizability: 35.22331 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8372927

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.248

Product Information

• Purity: 95%