3-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

C11H17NO5S2 — CID 63791093

IUPAC3-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C11H17NO5S2/c1-7-12(9(5-18-7)11(14)15)10(13)4-8-2-3-19(16,17)6-8/h7-9H,2-6H2,1H3,(H,14,15)
InChIKeyXZKCOXXAHNWFNK-UHFFFAOYSA-N
MW307.39 g/mol
LogP0.19
Rot. Bonds3

About 3-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63791093) has the molecular formula C11H17NO5S2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63791093
Molecular FormulaC11H17NO5S2
Molecular Weight307.39 g/mol
Exact Mass307.05
IUPAC Name3-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C11H17NO5S2/c1-7-12(9(5-18-7)11(14)15)10(13)4-8-2-3-19(16,17)6-8/h7-9H,2-6H2,1H3,(H,14,15)
InChIKeyXZKCOXXAHNWFNK-UHFFFAOYSA-N
XLogP0.19
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-cyclobutylacetyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 103161930
1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid
CID 43649109
3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793196
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,1-dioxothiolan-3-yl)ethanone
CID 61234404
3-(1-aminocyclohexanecarbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791466
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone
CID 79403357
2-methyl-3-(2-piperazin-1-ylacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792161
2-methyl-3-[2-(prop-2-enylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 79279319
3-(1-cyclopropylpropan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63995740
3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63956666
2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-1-yl]propanoic acid
CID 62315845
3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 112626849

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63791093) is 3-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XZKCOXXAHNWFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S2/c1-7-12(9(5-18-7)11(14)15)10(13)4-8-2-3-19(16,17)6-8/h7-9H,2-6H2,1H3,(H,14,15).
What are the key properties of 3-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63791093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).