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862827-52-9 | 3-[(5E)-4-oxo-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CAS No: 862827-52-9 Catalog No: AG00VS7E MDL No:MFCD01910868
Product Description
Catalog Number:
AG00VS7E
Chemical Name:
3-[(5E)-4-oxo-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CAS Number:
862827-52-9
Molecular Formula:
C17H11NO3S2
Molecular Weight:
341.4041
MDL Number:
MFCD01910868
IUPAC Name:
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoic acid
InChI:
InChI=1S/C17H11NO3S2/c19-15-14(9-11-5-2-1-3-6-11)23-17(22)18(15)13-8-4-7-12(10-13)16(20)21/h1-10H,(H,20,21)
InChI Key:
ZXNFVGYFPHSNJJ-UHFFFAOYSA-N
SMILES:
S=C1S/C(=C/c2ccccc2)/C(=O)N1c1cccc(c1)C(=O)O
Properties
Complexity:
540
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
341.018g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
341.399g/mol
Monoisotopic Mass:
341.018g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.1
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