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1446718-30-4 | 1H-Benzimidazole-5-carboxylic acid, 6-chloro-2-[[2-(1H-imidazol-1-yl)ethyl]thio]-, methyl ester
CAS No: 1446718-30-4 Catalog No: AG001JYN MDL No:
Product Description
Catalog Number:
AG001JYN
Chemical Name:
1H-Benzimidazole-5-carboxylic acid, 6-chloro-2-[[2-(1H-imidazol-1-yl)ethyl]thio]-, methyl ester
CAS Number:
1446718-30-4
Molecular Formula:
C14H13ClN4O2S
Molecular Weight:
336.7966
IUPAC Name:
methyl 6-chloro-2-(2-imidazol-1-ylethylsulfanyl)-1H-benzimidazole-5-carboxylate
InChI:
InChI=1S/C14H13ClN4O2S/c1-21-13(20)9-6-11-12(7-10(9)15)18-14(17-11)22-5-4-19-3-2-16-8-19/h2-3,6-8H,4-5H2,1H3,(H,17,18)
InChI Key:
QZZLFFJCJIBNNC-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc2nc([nH]c2cc1Cl)SCCn1ccnc1
Properties
Complexity:
403
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.045g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
336.794g/mol
Monoisotopic Mass:
336.045g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
98.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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