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1474053-20-7 | 4-{[(5Z)-3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
CAS No: 1474053-20-7 Catalog No: AG00IXA5 MDL No:MFCD01363398
Product Description
Catalog Number:
AG00IXA5
Chemical Name:
4-{[(5Z)-3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
CAS Number:
1474053-20-7
Molecular Formula:
C13H11NO3S2
Molecular Weight:
293.3613
MDL Number:
MFCD01363398
IUPAC Name:
4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
InChI:
InChI=1S/C13H11NO3S2/c1-2-14-11(15)10(19-13(14)18)7-8-3-5-9(6-4-8)12(16)17/h3-7H,2H2,1H3,(H,16,17)
InChI Key:
CEETYXVJXDXKBT-UHFFFAOYSA-N
SMILES:
CCN1C(=S)S/C(=C\c2ccc(cc2)C(=O)O)/C1=O
Properties
Complexity:
439
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
293.018g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
293.355g/mol
Monoisotopic Mass:
293.018g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.9
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