3-[2-(cyclohexen-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

C15H23NO3S — CID 63779786

IUPAC3-[2-(cyclohexen-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)CC1=CCCCC1
InChIInChI=1S/C15H23NO3S/c1-10(2)14-16(12(9-20-14)15(18)19)13(17)8-11-6-4-3-5-7-11/h6,10,12,14H,3-5,7-9H2,1-2H3,(H,18,19)
InChIKeyNXTNYMVXDIOSKN-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.89
Rot. Bonds4

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

3-[2-(cyclohexen-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63779786) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63779786
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name3-[2-(cyclohexen-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)CC1=CCCCC1
InChIInChI=1S/C15H23NO3S/c1-10(2)14-16(12(9-20-14)15(18)19)13(17)8-11-6-4-3-5-7-11/h6,10,12,14H,3-5,7-9H2,1-2H3,(H,18,19)
InChIKeyNXTNYMVXDIOSKN-UHFFFAOYSA-N
XLogP2.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-yl-3-(2-pyridin-4-ylacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780136
3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780312
3-[2-(3-aminophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 65350404
3-[2-(1-aminocyclopentyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 64677874
3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 55235899
3-methoxycarbonyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63781303
(2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857983
3-[2-(2-methoxyethoxy)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63781042
3-[2-(2-aminoethoxy)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 79479655
3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63782094
3-(3,5-dichlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780666
2-propan-2-yl-3-(2-pyrrolidin-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63782061

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(cyclohexen-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 63779786) is 3-[2-(cyclohexen-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is CC(C)C1SCC(C(=O)O)N1C(=O)CC1=CCCCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NXTNYMVXDIOSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-10(2)14-16(12(9-20-14)15(18)19)13(17)8-11-6-4-3-5-7-11/h6,10,12,14H,3-5,7-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-(cyclohexen-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
3-[2-(cyclohexen-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 297.42 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63779786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).