3-hexa-2,4-dienoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid

C11H15NO3S — CID 77006905

IUPAC3-hexa-2,4-dienoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC=CC=CC(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C11H15NO3S/c1-3-4-5-6-10(13)12-8(2)16-7-9(12)11(14)15/h3-6,8-9H,7H2,1-2H3,(H,14,15)
InChIKeyLJJLVPVJBZZBBS-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.49
Rot. Bonds3

About 3-hexa-2,4-dienoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-hexa-2,4-dienoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 77006905) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-hexa-2,4-dienoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-hexa-2,4-dienoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID77006905
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name3-hexa-2,4-dienoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC=CC=CC(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C11H15NO3S/c1-3-4-5-6-10(13)12-8(2)16-7-9(12)11(14)15/h3-6,8-9H,7H2,1-2H3,(H,14,15)
InChIKeyLJJLVPVJBZZBBS-UHFFFAOYSA-N
XLogP1.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-hexa-2,4-dienoyl-2-methyl-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 3-hexa-2,4-dienoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-hexa-2,4-dienoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 77006905) is 3-hexa-2,4-dienoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-hexa-2,4-dienoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-hexa-2,4-dienoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC=CC=CC(=O)N1C(C)SCC1C(=O)O.
What is the InChIKey of 3-hexa-2,4-dienoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LJJLVPVJBZZBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-3-4-5-6-10(13)12-8(2)16-7-9(12)11(14)15/h3-6,8-9H,7H2,1-2H3,(H,14,15).
What are the key properties of 3-hexa-2,4-dienoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-hexa-2,4-dienoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 241.31 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexa-2,4-dienoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 77006905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).