2-ethyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid

C13H17N3O3S — CID 77006892

IUPAC2-ethyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)C=Cc1cnn(C)c1
InChIInChI=1S/C13H17N3O3S/c1-3-12-16(10(8-20-12)13(18)19)11(17)5-4-9-6-14-15(2)7-9/h4-7,10,12H,3,8H2,1-2H3,(H,18,19)
InChIKeyGIQXKYTVQJHSOD-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.20
Rot. Bonds4

About 2-ethyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid

2-ethyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 77006892) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-ethyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID77006892
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-ethyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)C=Cc1cnn(C)c1
InChIInChI=1S/C13H17N3O3S/c1-3-12-16(10(8-20-12)13(18)19)11(17)5-4-9-6-14-15(2)7-9/h4-7,10,12H,3,8H2,1-2H3,(H,18,19)
InChIKeyGIQXKYTVQJHSOD-UHFFFAOYSA-N
XLogP1.20
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (CID 77006892) is 2-ethyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)C=Cc1cnn(C)c1.
What is the InChIKey of 2-ethyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GIQXKYTVQJHSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-3-12-16(10(8-20-12)13(18)19)11(17)5-4-9-6-14-15(2)7-9/h4-7,10,12H,3,8H2,1-2H3,(H,18,19).
What are the key properties of 2-ethyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 77006892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).