(5E)-5-[(4-tert-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

C18H22N2OS — CID 695469

IUPAC(5E)-5-[(4-tert-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCC(C)(C)c1ccc(/C=C2/SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C18H22N2OS/c1-18(2,3)14-8-6-13(7-9-14)12-15-16(21)19-17(22-15)20-10-4-5-11-20/h6-9,12H,4-5,10-11H2,1-3H3/b15-12+
InChIKeyIVDFKPMUDCRTNH-NTCAYCPXSA-N
MW314.45 g/mol
LogP4.05
Rot. Bonds1

About (5E)-5-[(4-tert-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

(5E)-5-[(4-tert-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 695469) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is (5E)-5-[(4-tert-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-tert-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID695469
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name(5E)-5-[(4-tert-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCC(C)(C)c1ccc(/C=C2/SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C18H22N2OS/c1-18(2,3)14-8-6-13(7-9-14)12-15-16(21)19-17(22-15)20-10-4-5-11-20/h6-9,12H,4-5,10-11H2,1-3H3/b15-12+
InChIKeyIVDFKPMUDCRTNH-NTCAYCPXSA-N
XLogP4.05
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.05
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 (5E)-5-[(4-tert-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(4-tert-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 695469) is (5E)-5-[(4-tert-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(4-tert-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(4-tert-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is CC(C)(C)c1ccc(/C=C2/SC(N3CCCC3)=NC2=O)cc1.
What is the InChIKey of (5E)-5-[(4-tert-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is IVDFKPMUDCRTNH-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-18(2,3)14-8-6-13(7-9-14)12-15-16(21)19-17(22-15)20-10-4-5-11-20/h6-9,12H,4-5,10-11H2,1-3H3/b15-12+.
What are the key properties of (5E)-5-[(4-tert-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
(5E)-5-[(4-tert-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 314.45 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-tert-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 695469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).