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89695-36-3 | 3-Thiazolidinehexanoic acid, 5-((1-ethyl-4(1H)-quinolinylidene)ethylidene)-4-oxo-2-thioxo-
CAS No: 89695-36-3 Catalog No: AG00886A MDL No:
Product Description
Catalog Number:
AG00886A
Chemical Name:
3-Thiazolidinehexanoic acid, 5-((1-ethyl-4(1H)-quinolinylidene)ethylidene)-4-oxo-2-thioxo-
CAS Number:
89695-36-3
Molecular Formula:
C22H24N2O3S2
Molecular Weight:
428.5676
IUPAC Name:
6-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
InChI:
InChI=1S/C22H24N2O3S2/c1-2-23-15-13-16(17-8-5-6-9-18(17)23)11-12-19-21(27)24(22(28)29-19)14-7-3-4-10-20(25)26/h5-6,8-9,11-13,15H,2-4,7,10,14H2,1H3,(H,25,26)
InChI Key:
VIDWBZVRYBTTPU-UHFFFAOYSA-N
SMILES:
CCn1ccc(=CC=C2SC(=S)N(C2=O)CCCCCC(=O)O)c2c1cccc2
Properties
Complexity:
744
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
428.123g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
428.565g/mol
Monoisotopic Mass:
428.123g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
4.4
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