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725710-50-9 | 4-{[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}benzoic acid
CAS No: 725710-50-9 Catalog No: AG019IZY MDL No:MFCD03961606
Product Description
Catalog Number:
AG019IZY
Chemical Name:
4-{[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}benzoic acid
CAS Number:
725710-50-9
Molecular Formula:
C18H14N2O3S
Molecular Weight:
338.3804
MDL Number:
MFCD03961606
IUPAC Name:
4-[[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoic acid
InChI:
InChI=1S/C18H14N2O3S/c1-11-2-8-14(9-3-11)20-16(21)15(19-18(20)24)10-12-4-6-13(7-5-12)17(22)23/h2-10H,1H3,(H,19,24)(H,22,23)
InChI Key:
OWHXDNVZQVNGLA-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)N1C(=S)NC(=Cc2ccc(cc2)C(=O)O)C1=O
Properties
Complexity:
559
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.073g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
338.381g/mol
Monoisotopic Mass:
338.073g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.3
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