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

C16H18N2O3S — CID 700847

IUPAC(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCOc1cccc(/C=C2/SC(N3CCCC3)=NC2=O)c1OC
InChIInChI=1S/C16H18N2O3S/c1-20-12-7-5-6-11(14(12)21-2)10-13-15(19)17-16(22-13)18-8-3-4-9-18/h5-7,10H,3-4,8-9H2,1-2H3/b13-10+
InChIKeyVCZCYZKTNMCTAM-JLHYYAGUSA-N
MW318.40 g/mol
LogP2.77
Rot. Bonds3

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

(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 700847) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID700847
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCOc1cccc(/C=C2/SC(N3CCCC3)=NC2=O)c1OC
InChIInChI=1S/C16H18N2O3S/c1-20-12-7-5-6-11(14(12)21-2)10-13-15(19)17-16(22-13)18-8-3-4-9-18/h5-7,10H,3-4,8-9H2,1-2H3/b13-10+
InChIKeyVCZCYZKTNMCTAM-JLHYYAGUSA-N
XLogP2.77
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2,3-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 700847) is (5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is COc1cccc(/C=C2/SC(N3CCCC3)=NC2=O)c1OC.
What is the InChIKey of (5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is VCZCYZKTNMCTAM-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-20-12-7-5-6-11(14(12)21-2)10-13-15(19)17-16(22-13)18-8-3-4-9-18/h5-7,10H,3-4,8-9H2,1-2H3/b13-10+.
What are the key properties of (5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 318.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 700847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).