N-(3,4-dichlorophenyl)-4,5-dimethyl-1,3-benzothiazol-2-amine

• ChemBase ID: 232866
• Molecular Formular: C15H12Cl2N2S
• Molecular Mass: 323.24018
• Monoisotopic Mass: 322.00982475
• SMILES: c1(nc2c(s1)ccc(c2C)C)Nc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)Nc1sc2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C15H12Cl2N2S/c1-8-3-6-13-14(9(8)2)19-15(20-13)18-10-4-5-11(16)12(17)7-10/h3-7H,1-2H3,(H,18,19)
• InChIKey: SRLIGBBLGUMWLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dichlorophenyl)-4,5-dimethyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(3,4-dichlorophenyl)-4,5-dimethyl-1,3-benzothiazol-2-amine
• Synonyms: N-(3,4-dichlorophenyl)-4,5-dimethyl-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD04629935
• PubChem SID: 164288776
• PubChem CID: 2452761

CALCULATED PROPERTIES

• Acid pKa: 12.957277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.4679146
• LogD (pH = 7.4): 6.4725194
• Log P: 6.4725795
• Molar Refractivity: 84.7802 cm^3
• Polarizability: 33.61566 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.936

Product Information

• Purity: 95%