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49581-16-0 | 2-Thioxo-5-[(3,4,5-trimethoxyphenyl)methylene]-4-thiazolidinone
CAS No: 49581-16-0 Catalog No: AG00E3LA MDL No:MFCD00111239
Product Description
Catalog Number:
AG00E3LA
Chemical Name:
2-Thioxo-5-[(3,4,5-trimethoxyphenyl)methylene]-4-thiazolidinone
CAS Number:
49581-16-0
Molecular Formula:
C13H13NO4S2
Molecular Weight:
311.3766
MDL Number:
MFCD00111239
IUPAC Name:
(5E)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
InChI:
InChI=1S/C13H13NO4S2/c1-16-8-4-7(5-9(17-2)11(8)18-3)6-10-12(15)14-13(19)20-10/h4-6H,1-3H3,(H,14,15,19)/b10-6+
InChI Key:
DIAAFVBEJDBJAC-UXBLZVDNSA-N
SMILES:
COc1cc(/C=C\2/SC(=S)NC2=O)cc(c1OC)OC
NSC Number:
142513
Properties
Complexity:
413
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
311.029g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
311.37g/mol
Monoisotopic Mass:
311.029g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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