4-(propoxymethyl)-5-(1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid

C12H16N2O3S — CID 143125430

IUPAC4-(propoxymethyl)-5-(1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid
SMILESCCCOCC1=CC(C(=O)O)NC1c1nccs1
InChIInChI=1S/C12H16N2O3S/c1-2-4-17-7-8-6-9(12(15)16)14-10(8)11-13-3-5-18-11/h3,5-6,9-10,14H,2,4,7H2,1H3,(H,15,16)
InChIKeyCXECICDZHMUVMR-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.59
Rot. Bonds6

About 4-(propoxymethyl)-5-(1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid

4-(propoxymethyl)-5-(1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid (PubChem CID 143125430) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-(propoxymethyl)-5-(1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(propoxymethyl)-5-(1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid
PubChem CID143125430
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-(propoxymethyl)-5-(1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid
SMILESCCCOCC1=CC(C(=O)O)NC1c1nccs1
InChIInChI=1S/C12H16N2O3S/c1-2-4-17-7-8-6-9(12(15)16)14-10(8)11-13-3-5-18-11/h3,5-6,9-10,14H,2,4,7H2,1H3,(H,15,16)
InChIKeyCXECICDZHMUVMR-UHFFFAOYSA-N
XLogP1.59
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(propoxymethyl)-5-(1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(propoxymethyl)-5-(1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid (CID 143125430) is 4-(propoxymethyl)-5-(1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(propoxymethyl)-5-(1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(propoxymethyl)-5-(1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid is CCCOCC1=CC(C(=O)O)NC1c1nccs1.
What is the InChIKey of 4-(propoxymethyl)-5-(1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid?
The InChIKey is CXECICDZHMUVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-2-4-17-7-8-6-9(12(15)16)14-10(8)11-13-3-5-18-11/h3,5-6,9-10,14H,2,4,7H2,1H3,(H,15,16).
What are the key properties of 4-(propoxymethyl)-5-(1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid?
4-(propoxymethyl)-5-(1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propoxymethyl)-5-(1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 143125430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).