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177328-28-8 | Benzoic acid, 3-(2,3-dihydro-2-thioxo-4-thiazolyl)-, methyl ester
CAS No: 177328-28-8 Catalog No: AG00258D MDL No:
Product Description
Catalog Number:
AG00258D
Chemical Name:
Benzoic acid, 3-(2,3-dihydro-2-thioxo-4-thiazolyl)-, methyl ester
CAS Number:
177328-28-8
Molecular Formula:
C11H9NO2S2
Molecular Weight:
251.3247
IUPAC Name:
methyl 3-(2-sulfanylidene-3H-1,3-thiazol-4-yl)benzoate
InChI:
InChI=1S/C11H9NO2S2/c1-14-10(13)8-4-2-3-7(5-8)9-6-16-11(15)12-9/h2-6H,1H3,(H,12,15)
InChI Key:
HFJWMYVZVJRQCH-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc(c1)c1csc(=S)[nH]1
Properties
Complexity:
341
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.007g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
251.318g/mol
Monoisotopic Mass:
251.007g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
95.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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