2-ethyl-3-(oxan-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid

C13H22N2O4S — CID 63779576

IUPAC2-ethyl-3-(oxan-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)NCC1CCCCO1
InChIInChI=1S/C13H22N2O4S/c1-2-11-15(10(8-20-11)12(16)17)13(18)14-7-9-5-3-4-6-19-9/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyPRXOZHBUKGXHDK-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.50
Rot. Bonds4

About 2-ethyl-3-(oxan-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid

2-ethyl-3-(oxan-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63779576) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-ethyl-3-(oxan-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-(oxan-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID63779576
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name2-ethyl-3-(oxan-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)NCC1CCCCO1
InChIInChI=1S/C13H22N2O4S/c1-2-11-15(10(8-20-11)12(16)17)13(18)14-7-9-5-3-4-6-19-9/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyPRXOZHBUKGXHDK-UHFFFAOYSA-N
XLogP1.50
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-3-[3-(oxan-2-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63951515
2-ethyl-3-[(2-methylcyclopentyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 107419835
2-ethyl-3-(ethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792402
(4R)-3-(oxan-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 55013512
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-[(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-(morpholin-4-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 83020424
2,2-dimethyl-3-(oxan-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835049
2-ethyl-3-[(2-methoxycyclopentyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781723
2-ethyl-3-[2-(furan-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63780051

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(oxan-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-(oxan-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid (CID 63779576) is 2-ethyl-3-(oxan-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-(oxan-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-(oxan-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)NCC1CCCCO1.
What is the InChIKey of 2-ethyl-3-(oxan-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PRXOZHBUKGXHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-2-11-15(10(8-20-11)12(16)17)13(18)14-7-9-5-3-4-6-19-9/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-ethyl-3-(oxan-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-(oxan-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(oxan-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63779576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).