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89780-81-4 | 3(2H)-Benzothiazolecarboxylic acid, 2-oxo-, 2-methylpropyl ester
CAS No: 89780-81-4 Catalog No: AG004004 MDL No:
Product Description
Catalog Number:
AG004004
Chemical Name:
3(2H)-Benzothiazolecarboxylic acid, 2-oxo-, 2-methylpropyl ester
CAS Number:
89780-81-4
Molecular Formula:
C12H13NO3S
Molecular Weight:
251.3015
IUPAC Name:
2-methylpropyl 2-oxo-1,3-benzothiazole-3-carboxylate
InChI:
InChI=1S/C12H13NO3S/c1-8(2)7-16-11(14)13-9-5-3-4-6-10(9)17-12(13)15/h3-6,8H,7H2,1-2H3
InChI Key:
QINVXGOAQXZSOD-UHFFFAOYSA-N
SMILES:
CC(COC(=O)n1c(=O)sc2c1cccc2)C
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.062g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
251.3g/mol
Monoisotopic Mass:
251.062g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
71.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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