3-pent-4-enoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid

C12H19NO3S — CID 55234945

IUPAC3-pent-4-enoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESC=CCCC(=O)N1C(CCC)SCC1C(=O)O
InChIInChI=1S/C12H19NO3S/c1-3-5-7-10(14)13-9(12(15)16)8-17-11(13)6-4-2/h3,9,11H,1,4-8H2,2H3,(H,15,16)
InChIKeyJIJPSWNEFVNDRE-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.11
Rot. Bonds6

About 3-pent-4-enoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid

3-pent-4-enoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 55234945) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-pent-4-enoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-pent-4-enoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID55234945
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-pent-4-enoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESC=CCCC(=O)N1C(CCC)SCC1C(=O)O
InChIInChI=1S/C12H19NO3S/c1-3-5-7-10(14)13-9(12(15)16)8-17-11(13)6-4-2/h3,9,11H,1,4-8H2,2H3,(H,15,16)
InChIKeyJIJPSWNEFVNDRE-UHFFFAOYSA-N
XLogP2.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pent-4-enoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-pent-4-enoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 55234945) is 3-pent-4-enoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-pent-4-enoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-pent-4-enoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid is C=CCCC(=O)N1C(CCC)SCC1C(=O)O.
What is the InChIKey of 3-pent-4-enoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JIJPSWNEFVNDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-3-5-7-10(14)13-9(12(15)16)8-17-11(13)6-4-2/h3,9,11H,1,4-8H2,2H3,(H,15,16).
What are the key properties of 3-pent-4-enoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-pent-4-enoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 257.35 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-4-enoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 55234945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).