3-[(2-chlorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-imine hydrochloride

• ChemBase ID: 229591
• Molecular Formular: C10H10Cl2N2S
• Molecular Mass: 261.1708
• Monoisotopic Mass: 259.99417469
• SMILES: n1(c(=N)scc1)Cc1c(Cl)cccc1.Cl
• Canonical SMILES: Clc1ccccc1Cn1ccsc1=N.Cl
• InChI: InChI=1S/C10H9ClN2S.ClH/c11-9-4-2-1-3-8(9)7-13-5-6-14-10(13)12;/h1-6,12H,7H2;1H
• InChIKey: XQCMVNPWBPUWFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chlorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-imine hydrochloride
• IUPAC Traditional name: 3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-imine hydrochloride
• Synonyms: 3-(2-chlorobenzyl)-1,3-thiazol-2(3H)-imine hydrochloride

Database IDs

• MDL Number: MFCD07277800
• PubChem SID: 164285501
• PubChem CID: 16237539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1154381
• LogD (pH = 7.4): 2.6394083
• Log P: 3.0802648
• Molar Refractivity: 72.1156 cm^3
• Polarizability: 23.53666 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.133

Product Information

• Purity: 95%
• Salt Data: HCl