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7025-25-4 | 3-[5-(3,4-DIMETHOXY-BENZYLIDENE)-4-OXO-2-THIOXO-THIAZOLIDIN-3-YL]-PROPANOIC ACID
CAS No: 7025-25-4 Catalog No: AG005WP2 MDL No:MFCD00588894
Product Description
Catalog Number:
AG005WP2
Chemical Name:
3-[5-(3,4-DIMETHOXY-BENZYLIDENE)-4-OXO-2-THIOXO-THIAZOLIDIN-3-YL]-PROPANOIC ACID
CAS Number:
7025-25-4
Molecular Formula:
C15H15NO5S2
Molecular Weight:
353.4133
MDL Number:
MFCD00588894
IUPAC Name:
3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
InChI:
InChI=1S/C15H15NO5S2/c1-20-10-4-3-9(7-11(10)21-2)8-12-14(19)16(15(22)23-12)6-5-13(17)18/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)/b12-8-
InChI Key:
IBDHCVUFAXGTLT-WQLSENKSSA-N
SMILES:
COc1cc(ccc1OC)C=C1SC(=S)N(C1=O)CCC(=O)O
Properties
Complexity:
522
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
353.039g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
353.407g/mol
Monoisotopic Mass:
353.039g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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