2-hex-5-en-2-yl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

C13H21NO3S2 — CID 58153559

IUPAC2-hex-5-en-2-yl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESC=CCCC(C)C1SCC(C(=O)O)N1C(=O)CCS
InChIInChI=1S/C13H21NO3S2/c1-3-4-5-9(2)12-14(11(15)6-7-18)10(8-19-12)13(16)17/h3,9-10,12,18H,1,4-8H2,2H3,(H,16,17)
InChIKeyGPCNNTSXOZMVFJ-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.26
Rot. Bonds7

About 2-hex-5-en-2-yl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

2-hex-5-en-2-yl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 58153559) has the molecular formula C13H21NO3S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-hex-5-en-2-yl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-hex-5-en-2-yl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID58153559
Molecular FormulaC13H21NO3S2
Molecular Weight303.45 g/mol
Exact Mass303.10
IUPAC Name2-hex-5-en-2-yl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESC=CCCC(C)C1SCC(C(=O)O)N1C(=O)CCS
InChIInChI=1S/C13H21NO3S2/c1-3-4-5-9(2)12-14(11(15)6-7-18)10(8-19-12)13(16)17/h3,9-10,12,18H,1,4-8H2,2H3,(H,16,17)
InChIKeyGPCNNTSXOZMVFJ-UHFFFAOYSA-N
XLogP2.26
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-hex-5-en-2-yl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hex-5-en-2-yl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-hex-5-en-2-yl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 58153559) is 2-hex-5-en-2-yl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-hex-5-en-2-yl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-hex-5-en-2-yl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is C=CCCC(C)C1SCC(C(=O)O)N1C(=O)CCS.
What is the InChIKey of 2-hex-5-en-2-yl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GPCNNTSXOZMVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S2/c1-3-4-5-9(2)12-14(11(15)6-7-18)10(8-19-12)13(16)17/h3,9-10,12,18H,1,4-8H2,2H3,(H,16,17).
What are the key properties of 2-hex-5-en-2-yl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
2-hex-5-en-2-yl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 303.45 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-5-en-2-yl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 58153559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).