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Home Carboxys 1-Ethyl-2-mercapto-1h-benzoimidazole-5-carboxylic acid ethyl ester

1-Ethyl-2-mercapto-1h-benzoimidazole-5-carboxylic acid ethyl ester

CAS No.:
295345-27-6
Catalog Number:
AG00I5GQ
Molecular Formula:
C12H14N2O2S
Molecular Weight:
250.3168
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Product Description
Catalog Number:
AG00I5GQ
Chemical Name:
1-Ethyl-2-mercapto-1h-benzoimidazole-5-carboxylic acid ethyl ester
CAS Number:
295345-27-6
Molecular Formula:
C12H14N2O2S
Molecular Weight:
250.3168
MDL Number:
MFCD00435402
IUPAC Name:
ethyl 1-ethyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate
InChI:
InChI=1S/C12H14N2O2S/c1-3-14-10-6-5-8(11(15)16-4-2)7-9(10)13-12(14)17/h5-7H,3-4H2,1-2H3,(H,13,17)
InChI Key:
OFWHZYYLDSQVNB-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc2c(c1)nc(n2CC)S
Properties
Complexity:
322  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.078g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
250.316g/mol
Monoisotopic Mass:
250.078g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
73.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties