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166668-76-4 | 3-Isothiazolecarboxylic acid, 4,5-dichloro-, methyl ester
CAS No: 166668-76-4 Catalog No: AG001WVM MDL No:MFCD00218664
Product Description
Catalog Number:
AG001WVM
Chemical Name:
3-Isothiazolecarboxylic acid, 4,5-dichloro-, methyl ester
CAS Number:
166668-76-4
Molecular Formula:
C5H3Cl2NO2S
Molecular Weight:
212.0538
MDL Number:
MFCD00218664
IUPAC Name:
methyl 4,5-dichloro-1,2-thiazole-3-carboxylate
InChI:
InChI=1S/C5H3Cl2NO2S/c1-10-5(9)3-2(6)4(7)11-8-3/h1H3
InChI Key:
CICHVVTYUVANBB-UHFFFAOYSA-N
SMILES:
COC(=O)c1nsc(c1Cl)Cl
Properties
Complexity:
169
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
210.926g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
212.044g/mol
Monoisotopic Mass:
210.926g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
67.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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