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77673-48-4 | 1(4H)-Quinolinebutanesulfonicacid, 4-[4-(4-oxo-3-propyl-2-thioxo-5-thiazolidinylidene)-2-buten-1-ylidene]-
CAS No: 77673-48-4 Catalog No: AG005SI9 MDL No:
Product Description
Catalog Number:
AG005SI9
Chemical Name:
1(4H)-Quinolinebutanesulfonicacid, 4-[4-(4-oxo-3-propyl-2-thioxo-5-thiazolidinylidene)-2-buten-1-ylidene]-
CAS Number:
77673-48-4
Molecular Formula:
C23H26N2O4S3
Molecular Weight:
490.6585
IUPAC Name:
4-[4-[4-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]butane-1-sulfonic acid
InChI:
InChI=1S/C23H26N2O4S3/c1-2-14-25-22(26)21(31-23(25)30)12-6-3-9-18-13-16-24(15-7-8-17-32(27,28)29)20-11-5-4-10-19(18)20/h3-6,9-13,16H,2,7-8,14-15,17H2,1H3,(H,27,28,29)
InChI Key:
JPYNZOOSSSFHQU-UHFFFAOYSA-N
SMILES:
CCCN1C(=S)SC(=CC=CC=c2ccn(c3c2cccc3)CCCCS(=O)(=O)O)C1=O
Properties
Complexity:
931
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
490.105g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
490.651g/mol
Monoisotopic Mass:
490.105g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
XLogP3:
4.6
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