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

C12H15N3O3S — CID 77006805

IUPAC2-methyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)C=Cc1cnn(C)c1
InChIInChI=1S/C12H15N3O3S/c1-8-15(10(7-19-8)12(17)18)11(16)4-3-9-5-13-14(2)6-9/h3-6,8,10H,7H2,1-2H3,(H,17,18)
InChIKeyAGOJXONAMGXTPJ-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.81
Rot. Bonds3

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

2-methyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 77006805) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-methyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID77006805
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-methyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)C=Cc1cnn(C)c1
InChIInChI=1S/C12H15N3O3S/c1-8-15(10(7-19-8)12(17)18)11(16)4-3-9-5-13-14(2)6-9/h3-6,8,10H,7H2,1-2H3,(H,17,18)
InChIKeyAGOJXONAMGXTPJ-UHFFFAOYSA-N
XLogP0.81
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.81
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-methyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-methyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (CID 77006805) is 2-methyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)C=Cc1cnn(C)c1.
What is the InChIKey of 2-methyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is AGOJXONAMGXTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-8-15(10(7-19-8)12(17)18)11(16)4-3-9-5-13-14(2)6-9/h3-6,8,10H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
2-methyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 281.34 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 77006805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).