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34689-87-7 | 4-Thiazolidinone,3-ethyl-5-[2-[1-[3-(sulfooxy)propyl]-2-pyrrolidinylidene]ethylidene]-2-thioxo-,sodium salt (1:1)
CAS No: 34689-87-7 Catalog No: AG007CVA MDL No:
Product Description
Catalog Number:
AG007CVA
Chemical Name:
4-Thiazolidinone,3-ethyl-5-[2-[1-[3-(sulfooxy)propyl]-2-pyrrolidinylidene]ethylidene]-2-thioxo-,sodium salt (1:1)
CAS Number:
34689-87-7
Molecular Formula:
C14H19N2NaO5S3
Molecular Weight:
414.4958
IUPAC Name:
sodium;3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]pyrrolidin-1-yl]propyl sulfate
InChI:
InChI=1S/C14H20N2O5S3.Na/c1-2-16-13(17)12(23-14(16)22)7-6-11-5-3-8-15(11)9-4-10-21-24(18,19)20;/h6-7H,2-5,8-10H2,1H3,(H,18,19,20);/q;+1/p-1/b11-6+,12-7-;
InChI Key:
PLZOUGJAKFQCQV-WDWSCYOBSA-M
SMILES:
CCN1C(=S)SC(=CC=C2CCCN2CCCOS(=O)(=O)[O-])C1=O.[Na+]
EC Number:
252-155-0
Properties
Complexity:
672
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
414.035g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
414.485g/mol
Monoisotopic Mass:
414.035g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
156A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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