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79009-40-8 | 1(4H)-Quinolinepropanesulfonicacid, 4-[4-(4-oxo-3-propyl-2-thioxo-5-thiazolidinylidene)-2-buten-1-ylidene]-
CAS No: 79009-40-8 Catalog No: AG005NSB MDL No:
Product Description
Catalog Number:
AG005NSB
Chemical Name:
1(4H)-Quinolinepropanesulfonicacid, 4-[4-(4-oxo-3-propyl-2-thioxo-5-thiazolidinylidene)-2-buten-1-ylidene]-
CAS Number:
79009-40-8
Molecular Formula:
C22H24N2O4S3
Molecular Weight:
476.6320
IUPAC Name:
3-[4-[4-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid
InChI:
InChI=1S/C22H24N2O4S3/c1-2-13-24-21(25)20(30-22(24)29)11-6-3-8-17-12-15-23(14-7-16-31(26,27)28)19-10-5-4-9-18(17)19/h3-6,8-12,15H,2,7,13-14,16H2,1H3,(H,26,27,28)
InChI Key:
SUHOFQYYBMJYMT-UHFFFAOYSA-N
SMILES:
CCCN1C(=S)SC(=CC=CC=c2ccn(c3c2cccc3)CCCS(=O)(=O)O)C1=O
Properties
Complexity:
916
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
476.09g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
476.624g/mol
Monoisotopic Mass:
476.09g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
XLogP3:
4.3
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