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

C15H16N2O2S — CID 700832

IUPAC(5E)-5-[(2-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCOc1ccccc1/C=C1/SC(N2CCCC2)=NC1=O
InChIInChI=1S/C15H16N2O2S/c1-19-12-7-3-2-6-11(12)10-13-14(18)16-15(20-13)17-8-4-5-9-17/h2-3,6-7,10H,4-5,8-9H2,1H3/b13-10+
InChIKeyILFIKSVXNWTHTH-JLHYYAGUSA-N
MW288.37 g/mol
LogP2.76
Rot. Bonds2

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

(5E)-5-[(2-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 700832) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is (5E)-5-[(2-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID700832
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name(5E)-5-[(2-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCOc1ccccc1/C=C1/SC(N2CCCC2)=NC1=O
InChIInChI=1S/C15H16N2O2S/c1-19-12-7-3-2-6-11(12)10-13-14(18)16-15(20-13)17-8-4-5-9-17/h2-3,6-7,10H,4-5,8-9H2,1H3/b13-10+
InChIKeyILFIKSVXNWTHTH-JLHYYAGUSA-N
XLogP2.76
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(2-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 700832) is (5E)-5-[(2-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(2-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(2-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is COc1ccccc1/C=C1/SC(N2CCCC2)=NC1=O.
What is the InChIKey of (5E)-5-[(2-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is ILFIKSVXNWTHTH-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-19-12-7-3-2-6-11(12)10-13-14(18)16-15(20-13)17-8-4-5-9-17/h2-3,6-7,10H,4-5,8-9H2,1H3/b13-10+.
What are the key properties of (5E)-5-[(2-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
(5E)-5-[(2-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 288.37 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 700832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).