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199167-79-8 | 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CAS No: 199167-79-8 Catalog No: AG019O6H MDL No:MFCD05129126
Product Description
Catalog Number:
AG019O6H
Chemical Name:
4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CAS Number:
199167-79-8
Molecular Formula:
C11H7NO4S
Molecular Weight:
249.2426
MDL Number:
MFCD05129126
IUPAC Name:
4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
InChI:
InChI=1S/C11H7NO4S/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-5H,(H,14,15)(H,12,13,16)
InChI Key:
LXRKDEAFRQCTBN-UHFFFAOYSA-N
SMILES:
O=C1NC(=O)C(=Cc2ccc(cc2)C(=O)O)S1
Properties
Complexity:
396
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.01g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
249.24g/mol
Monoisotopic Mass:
249.01g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.7
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