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138618-51-6 | 4-Thiazolidinone, 5-butyl-3-(4-hydroxyphenyl)-2-(3-phenoxyphenyl)-, cis- (9CI)
CAS No: 138618-51-6 Catalog No: AG0018W9 MDL No:
Product Description
Catalog Number:
AG0018W9
Chemical Name:
4-Thiazolidinone, 5-butyl-3-(4-hydroxyphenyl)-2-(3-phenoxyphenyl)-, cis- (9CI)
CAS Number:
138618-51-6
Molecular Formula:
C25H25NO3S
Molecular Weight:
419.5359
IUPAC Name:
5-butyl-3-(4-hydroxyphenyl)-2-(3-phenoxyphenyl)-1,3-thiazolidin-4-one
InChI:
InChI=1S/C25H25NO3S/c1-2-3-12-23-24(28)26(19-13-15-20(27)16-14-19)25(30-23)18-8-7-11-22(17-18)29-21-9-5-4-6-10-21/h4-11,13-17,23,25,27H,2-3,12H2,1H3
InChI Key:
UHPQDVVIDOMYRW-UHFFFAOYSA-N
SMILES:
CCCC[C@H]1S[C@H](N(C1=O)c1ccc(cc1)O)c1cccc(c1)Oc1ccccc1
Properties
Complexity:
545
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
419.156g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
419.539g/mol
Monoisotopic Mass:
419.156g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
75.1A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
6.4
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