methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethyl-1H-pyrrol-1-yl]benzoate hydrochloride

• ChemBase ID: 233100
• Molecular Formular: C17H18ClN3O2S
• Molecular Mass: 363.86172
• Monoisotopic Mass: 363.08082551
• SMILES: c1(c(n(c(c1)C)c1ccc(C(=O)OC)cc1)C)c1nc(sc1)N.Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)n1c(C)cc(c1C)c1csc(n1)N.Cl
• InChI: InChI=1S/C17H17N3O2S.ClH/c1-10-8-14(15-9-23-17(18)19-15)11(2)20(10)13-6-4-12(5-7-13)16(21)22-3;/h4-9H,1-3H3,(H2,18,19);1H
• InChIKey: CJTAVQRUYAGTAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethyl-1H-pyrrol-1-yl]benzoate hydrochloride
• IUPAC Traditional name: methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]benzoate hydrochloride
• Synonyms: methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethyl-1H-pyrrol-1-yl]benzoate hydrochloride

Database IDs

• MDL Number: MFCD08447220
• PubChem SID: 164289010
• PubChem CID: 20847950

CALCULATED PROPERTIES

• Acid pKa: 16.668516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2846239
• LogD (pH = 7.4): 3.2983224
• Log P: 3.2985
• Molar Refractivity: 102.2814 cm^3
• Polarizability: 36.10859 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.07

Product Information

• Purity: 95%
• Salt Data: HCl