2-(2-ethylpyrrolidin-1-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde

C16H18N2OS — CID 62765917

IUPAC2-(2-ethylpyrrolidin-1-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde
SMILESCCC1CCCN1c1nc(-c2ccccc2)c(C=O)s1
InChIInChI=1S/C16H18N2OS/c1-2-13-9-6-10-18(13)16-17-15(14(11-19)20-16)12-7-4-3-5-8-12/h3-5,7-8,11,13H,2,6,9-10H2,1H3
InChIKeyFOQWSLNAUGMMJL-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.00
Rot. Bonds4

About 2-(2-ethylpyrrolidin-1-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde

2-(2-ethylpyrrolidin-1-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde (PubChem CID 62765917) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-(2-ethylpyrrolidin-1-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(2-ethylpyrrolidin-1-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde
PubChem CID62765917
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-(2-ethylpyrrolidin-1-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde
SMILESCCC1CCCN1c1nc(-c2ccccc2)c(C=O)s1
InChIInChI=1S/C16H18N2OS/c1-2-13-9-6-10-18(13)16-17-15(14(11-19)20-16)12-7-4-3-5-8-12/h3-5,7-8,11,13H,2,6,9-10H2,1H3
InChIKeyFOQWSLNAUGMMJL-UHFFFAOYSA-N
XLogP4.00
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylpyrrolidin-1-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(2-ethylpyrrolidin-1-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde (CID 62765917) is 2-(2-ethylpyrrolidin-1-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(2-ethylpyrrolidin-1-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(2-ethylpyrrolidin-1-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde is CCC1CCCN1c1nc(-c2ccccc2)c(C=O)s1.
What is the InChIKey of 2-(2-ethylpyrrolidin-1-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde?
The InChIKey is FOQWSLNAUGMMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-2-13-9-6-10-18(13)16-17-15(14(11-19)20-16)12-7-4-3-5-8-12/h3-5,7-8,11,13H,2,6,9-10H2,1H3.
What are the key properties of 2-(2-ethylpyrrolidin-1-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde?
2-(2-ethylpyrrolidin-1-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde has a molecular weight of 286.40 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylpyrrolidin-1-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 62765917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).