3-(4-cyanobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid

C15H16N2O3S — CID 63792222

IUPAC3-(4-cyanobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H16N2O3S/c1-2-3-13-17(12(9-21-13)15(19)20)14(18)11-6-4-10(8-16)5-7-11/h4-7,12-13H,2-3,9H2,1H3,(H,19,20)
InChIKeyLAJQTSXOZZEQBI-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.33
Rot. Bonds4

About 3-(4-cyanobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid

3-(4-cyanobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63792222) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-(4-cyanobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-cyanobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63792222
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name3-(4-cyanobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H16N2O3S/c1-2-3-13-17(12(9-21-13)15(19)20)14(18)11-6-4-10(8-16)5-7-11/h4-7,12-13H,2-3,9H2,1H3,(H,19,20)
InChIKeyLAJQTSXOZZEQBI-UHFFFAOYSA-N
XLogP2.33
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63790988
3-[(4-cyanophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63780153
3-(5-cyanopyridine-2-carbonyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63792558
3-(4-hydroxy-2-methylbenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 107670804
(2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 809620
3-(3-hydroxy-2-methylbenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 82810538
3-(5-methylpyrazine-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792058
3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63793099
3-(2-bromo-4-chlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 107986700
3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791346
3-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792926
(2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 809618

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-cyanobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 63792222) is 3-(4-cyanobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-cyanobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-cyanobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid is CCCC1SCC(C(=O)O)N1C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 3-(4-cyanobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LAJQTSXOZZEQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-2-3-13-17(12(9-21-13)15(19)20)14(18)11-6-4-10(8-16)5-7-11/h4-7,12-13H,2-3,9H2,1H3,(H,19,20).
What are the key properties of 3-(4-cyanobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-(4-cyanobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63792222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).