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

C14H19N3O3S — CID 77006586

IUPAC3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)C=Cc1cnn(C)c1
InChIInChI=1S/C14H19N3O3S/c1-9(2)13-17(11(8-21-13)14(19)20)12(18)5-4-10-6-15-16(3)7-10/h4-7,9,11,13H,8H2,1-3H3,(H,19,20)
InChIKeyMQRWDFWSFRSUKV-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.44
Rot. Bonds4

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

3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 77006586) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID77006586
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)C=Cc1cnn(C)c1
InChIInChI=1S/C14H19N3O3S/c1-9(2)13-17(11(8-21-13)14(19)20)12(18)5-4-10-6-15-16(3)7-10/h4-7,9,11,13H,8H2,1-3H3,(H,19,20)
InChIKeyMQRWDFWSFRSUKV-UHFFFAOYSA-N
XLogP1.44
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.44
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 3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 77006586) is 3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is CC(C)C1SCC(C(=O)O)N1C(=O)C=Cc1cnn(C)c1.
What is the InChIKey of 3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is MQRWDFWSFRSUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-9(2)13-17(11(8-21-13)14(19)20)12(18)5-4-10-6-15-16(3)7-10/h4-7,9,11,13H,8H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 77006586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).