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

C14H22N2O3S — CID 63781372

IUPAC3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)NCC1CC=CCC1
InChIInChI=1S/C14H22N2O3S/c1-2-12-16(11(9-20-12)13(17)18)14(19)15-8-10-6-4-3-5-7-10/h3-4,10-12H,2,5-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyNHHKOKAMXYWIRW-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.29
Rot. Bonds4

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

3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63781372) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63781372
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)NCC1CC=CCC1
InChIInChI=1S/C14H22N2O3S/c1-2-12-16(11(9-20-12)13(17)18)14(19)15-8-10-6-4-3-5-7-10/h3-4,10-12H,2,5-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyNHHKOKAMXYWIRW-UHFFFAOYSA-N
XLogP2.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 63781372) is 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)NCC1CC=CCC1.
What is the InChIKey of 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NHHKOKAMXYWIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-2-12-16(11(9-20-12)13(17)18)14(19)15-8-10-6-4-3-5-7-10/h3-4,10-12H,2,5-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 298.41 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63781372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).