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34282-85-4 | 3-Thiazolidineethanesulfonicacid, 5-[2-(1-ethyl-2-pyrrolidinylidene)ethylidene]-4-oxo-2-thioxo-
CAS No: 34282-85-4 Catalog No: AG007GVJ MDL No:
Product Description
Catalog Number:
AG007GVJ
Chemical Name:
3-Thiazolidineethanesulfonicacid, 5-[2-(1-ethyl-2-pyrrolidinylidene)ethylidene]-4-oxo-2-thioxo-
CAS Number:
34282-85-4
Molecular Formula:
C13H18N2O4S3
Molecular Weight:
362.4880
IUPAC Name:
2-[5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
InChI:
InChI=1S/C13H18N2O4S3/c1-2-14-7-3-4-10(14)5-6-11-12(16)15(13(20)21-11)8-9-22(17,18)19/h5-6H,2-4,7-9H2,1H3,(H,17,18,19)
InChI Key:
GFJGCPCAQBIUMB-UHFFFAOYSA-N
SMILES:
CCN1CCCC1=CC=C1SC(=S)N(C1=O)CCS(=O)(=O)O
EC Number:
251-914-3
Properties
Complexity:
634
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
362.043g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
362.477g/mol
Monoisotopic Mass:
362.043g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
1.6
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