3-[(1,1-dioxothian-4-yl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid

C12H20N2O5S2 — CID 63780556

IUPAC3-[(1,1-dioxothian-4-yl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H20N2O5S2/c1-2-10-14(9(7-20-10)11(15)16)12(17)13-8-3-5-21(18,19)6-4-8/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyCIEBKCXLZJWZPD-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.51
Rot. Bonds3

About 3-[(1,1-dioxothian-4-yl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid

3-[(1,1-dioxothian-4-yl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63780556) has the molecular formula C12H20N2O5S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63780556
Molecular FormulaC12H20N2O5S2
Molecular Weight336.44 g/mol
Exact Mass336.08
IUPAC Name3-[(1,1-dioxothian-4-yl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H20N2O5S2/c1-2-10-14(9(7-20-10)11(15)16)12(17)13-8-3-5-21(18,19)6-4-8/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyCIEBKCXLZJWZPD-UHFFFAOYSA-N
XLogP0.51
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-methylpiperidin-4-yl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63780709
2-ethyl-3-[(6-oxopiperidin-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63773781
2-ethyl-3-(ethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792402
2-ethyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 64670251
3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63781931
2-ethyl-3-[(2-methoxycyclopentyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781723
2-ethyl-3-[(1-methylcyclopentyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 64687275
2-ethyl-3-[(1-methylcyclohexyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781183
2-ethyl-3-[(1-methylcyclopentyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63829278
3-(2,3-dimethylbutylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 64597399
2-ethyl-3-(3-ethylpentan-2-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63843413
3-(2-cyclohexylethylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63781453

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-4-yl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 63780556) is 3-[(1,1-dioxothian-4-yl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CIEBKCXLZJWZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S2/c1-2-10-14(9(7-20-10)11(15)16)12(17)13-8-3-5-21(18,19)6-4-8/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 3-[(1,1-dioxothian-4-yl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-[(1,1-dioxothian-4-yl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 336.44 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-4-yl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63780556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).