(5Z)-5-[(4-ethylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

C16H18N2OS — CID 701606

IUPAC(5Z)-5-[(4-ethylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCCc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C16H18N2OS/c1-2-12-5-7-13(8-6-12)11-14-15(19)17-16(20-14)18-9-3-4-10-18/h5-8,11H,2-4,9-10H2,1H3/b14-11-
InChIKeyODRKQCFLOWPJNM-KAMYIIQDSA-N
MW286.40 g/mol
LogP3.32
Rot. Bonds2

About (5Z)-5-[(4-ethylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

(5Z)-5-[(4-ethylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 701606) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is (5Z)-5-[(4-ethylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-ethylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID701606
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name(5Z)-5-[(4-ethylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCCc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C16H18N2OS/c1-2-12-5-7-13(8-6-12)11-14-15(19)17-16(20-14)18-9-3-4-10-18/h5-8,11H,2-4,9-10H2,1H3/b14-11-
InChIKeyODRKQCFLOWPJNM-KAMYIIQDSA-N
XLogP3.32
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-ethylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-ethylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 701606) is (5Z)-5-[(4-ethylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-ethylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-ethylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is CCc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-ethylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is ODRKQCFLOWPJNM-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-2-12-5-7-13(8-6-12)11-14-15(19)17-16(20-14)18-9-3-4-10-18/h5-8,11H,2-4,9-10H2,1H3/b14-11-.
What are the key properties of (5Z)-5-[(4-ethylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
(5Z)-5-[(4-ethylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 286.40 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-ethylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 701606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).