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

C13H22N2O3S2 — CID 106430361

IUPAC3-(2-prop-2-enylsulfanylethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESC=CCSCCNC(=O)N1C(CCC)SCC1C(=O)O
InChIInChI=1S/C13H22N2O3S2/c1-3-5-11-15(10(9-20-11)12(16)17)13(18)14-6-8-19-7-4-2/h4,10-11H,2-3,5-9H2,1H3,(H,14,18)(H,16,17)
InChIKeyOYJHSWXAJZGRBB-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.24
Rot. Bonds8

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

3-(2-prop-2-enylsulfanylethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 106430361) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-(2-prop-2-enylsulfanylethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-prop-2-enylsulfanylethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID106430361
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name3-(2-prop-2-enylsulfanylethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESC=CCSCCNC(=O)N1C(CCC)SCC1C(=O)O
InChIInChI=1S/C13H22N2O3S2/c1-3-5-11-15(10(9-20-11)12(16)17)13(18)14-6-8-19-7-4-2/h4,10-11H,2-3,5-9H2,1H3,(H,14,18)(H,16,17)
InChIKeyOYJHSWXAJZGRBB-UHFFFAOYSA-N
XLogP2.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-propan-2-yloxyethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 104763793
3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63779770
3-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63779933
3-[(3-methylcyclopentyl)methylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 107414469
2-propyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 64525696
2-ethyl-3-(ethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792402
3-(2-cyclohexylethylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63781453
3-[(1-methylpiperidin-4-yl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63780709
3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63781691
2-ethyl-3-(3,3,3-trifluoropropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63773946
2-ethyl-3-[[2-oxo-2-(propylamino)ethyl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63782148
(2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 7437958

Frequently Asked Questions

What is the IUPAC name of 3-(2-prop-2-enylsulfanylethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(2-prop-2-enylsulfanylethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 106430361) is 3-(2-prop-2-enylsulfanylethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(2-prop-2-enylsulfanylethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(2-prop-2-enylsulfanylethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid is C=CCSCCNC(=O)N1C(CCC)SCC1C(=O)O.
What is the InChIKey of 3-(2-prop-2-enylsulfanylethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is OYJHSWXAJZGRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-3-5-11-15(10(9-20-11)12(16)17)13(18)14-6-8-19-7-4-2/h4,10-11H,2-3,5-9H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-(2-prop-2-enylsulfanylethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-(2-prop-2-enylsulfanylethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 318.46 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-prop-2-enylsulfanylethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 106430361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).