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27545-57-9 | 5-Isothiazolecarboxylic acid, 3-phenyl-, ethyl ester
CAS No: 27545-57-9 Catalog No: AG002U1M MDL No:
Product Description
Catalog Number:
AG002U1M
Chemical Name:
5-Isothiazolecarboxylic acid, 3-phenyl-, ethyl ester
CAS Number:
27545-57-9
Molecular Formula:
C12H11NO2S
Molecular Weight:
233.2862
IUPAC Name:
ethyl 3-phenyl-1,2-thiazole-5-carboxylate
InChI:
InChI=1S/C12H11NO2S/c1-2-15-12(14)11-8-10(13-16-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChI Key:
ZMIUKPNMRBLQMI-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1snc(c1)c1ccccc1
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.051g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
233.285g/mol
Monoisotopic Mass:
233.051g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
67.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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