3-(1,2-dimethylimidazol-4-yl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid

C11H17N3O4S2 — CID 63780972

IUPAC3-(1,2-dimethylimidazol-4-yl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1S(=O)(=O)c1cn(C)c(C)n1
InChIInChI=1S/C11H17N3O4S2/c1-4-10-14(8(6-19-10)11(15)16)20(17,18)9-5-13(3)7(2)12-9/h5,8,10H,4,6H2,1-3H3,(H,15,16)
InChIKeyKGRQGXKMLMLWCX-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.66
Rot. Bonds4

About 3-(1,2-dimethylimidazol-4-yl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid

3-(1,2-dimethylimidazol-4-yl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63780972) has the molecular formula C11H17N3O4S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-(1,2-dimethylimidazol-4-yl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(1,2-dimethylimidazol-4-yl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63780972
Molecular FormulaC11H17N3O4S2
Molecular Weight319.41 g/mol
Exact Mass319.07
IUPAC Name3-(1,2-dimethylimidazol-4-yl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1S(=O)(=O)c1cn(C)c(C)n1
InChIInChI=1S/C11H17N3O4S2/c1-4-10-14(8(6-19-10)11(15)16)20(17,18)9-5-13(3)7(2)12-9/h5,8,10H,4,6H2,1-3H3,(H,15,16)
InChIKeyKGRQGXKMLMLWCX-UHFFFAOYSA-N
XLogP0.66
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid
CID 63779369
2-ethyl-3-ethylsulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 63781857
3-(5-bromo-2-methylphenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63779901
2-ethyl-3-(2-methoxyphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 63780260
3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 103414252
3-(difluoromethylsulfonyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63779729
3-(1-methylpyrrol-3-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63780089
1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63033046
3-(5-methylthiophen-2-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63780623
1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105659
2-ethyl-3-(3-methylimidazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 103510557
(2R)-1-(2-methyl-1-propylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923251

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethylimidazol-4-yl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(1,2-dimethylimidazol-4-yl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 63780972) is 3-(1,2-dimethylimidazol-4-yl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(1,2-dimethylimidazol-4-yl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(1,2-dimethylimidazol-4-yl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1S(=O)(=O)c1cn(C)c(C)n1.
What is the InChIKey of 3-(1,2-dimethylimidazol-4-yl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KGRQGXKMLMLWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S2/c1-4-10-14(8(6-19-10)11(15)16)20(17,18)9-5-13(3)7(2)12-9/h5,8,10H,4,6H2,1-3H3,(H,15,16).
What are the key properties of 3-(1,2-dimethylimidazol-4-yl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-(1,2-dimethylimidazol-4-yl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 319.41 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethylimidazol-4-yl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63780972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).