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301688-72-2 | 4-[4-OXO-2-THIOXO-5-(3,4,5-TRIMETHOXY-BENZYLIDENE)-THIAZOLIDIN-3-YL]-BUTY+
CAS No: 301688-72-2 Catalog No: AG019GQ7 MDL No:MFCD05151206
Product Description
Catalog Number:
AG019GQ7
Chemical Name:
4-[4-OXO-2-THIOXO-5-(3,4,5-TRIMETHOXY-BENZYLIDENE)-THIAZOLIDIN-3-YL]-BUTY+
CAS Number:
301688-72-2
Molecular Formula:
C17H19NO6S2
Molecular Weight:
397.4659
MDL Number:
MFCD05151206
IUPAC Name:
4-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid
InChI:
InChI=1S/C17H19NO6S2/c1-22-11-7-10(8-12(23-2)15(11)24-3)9-13-16(21)18(17(25)26-13)6-4-5-14(19)20/h7-9H,4-6H2,1-3H3,(H,19,20)/b13-9-
InChI Key:
QLCIOGTYGQXGSC-LCYFTJDESA-N
SMILES:
COc1cc(C=C2SC(=S)N(C2=O)CCCC(=O)O)cc(c1OC)OC
Properties
Complexity:
568
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
397.065g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
397.46g/mol
Monoisotopic Mass:
397.065g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
143A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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