1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

C12H14N2O3S — CID 43355685

IUPAC1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(/C=C/C(=O)N2CCCC2C(=O)O)cs1
InChIInChI=1S/C12H14N2O3S/c1-8-13-9(7-18-8)4-5-11(15)14-6-2-3-10(14)12(16)17/h4-5,7,10H,2-3,6H2,1H3,(H,16,17)/b5-4+
InChIKeyAMFGTJUICSLZQQ-SNAWJCMRSA-N
MW266.32 g/mol
LogP1.54
Rot. Bonds3

About 1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 43355685) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID43355685
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(/C=C/C(=O)N2CCCC2C(=O)O)cs1
InChIInChI=1S/C12H14N2O3S/c1-8-13-9(7-18-8)4-5-11(15)14-6-2-3-10(14)12(16)17/h4-5,7,10H,2-3,6H2,1H3,(H,16,17)/b5-4+
InChIKeyAMFGTJUICSLZQQ-SNAWJCMRSA-N
XLogP1.54
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-2-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 1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (CID 43355685) is 1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is Cc1nc(/C=C/C(=O)N2CCCC2C(=O)O)cs1.
What is the InChIKey of 1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AMFGTJUICSLZQQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-8-13-9(7-18-8)4-5-11(15)14-6-2-3-10(14)12(16)17/h4-5,7,10H,2-3,6H2,1H3,(H,16,17)/b5-4+.
What are the key properties of 1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 266.32 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43355685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).