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

C18H22N2O3S — CID 4919664

IUPAC5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCCOc1ccc(C=C2SC(N3CCCC3)=NC2=O)cc1OCC
InChIInChI=1S/C18H22N2O3S/c1-3-22-14-8-7-13(11-15(14)23-4-2)12-16-17(21)19-18(24-16)20-9-5-6-10-20/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyXJAHEODUQUPNKP-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.55
Rot. Bonds5

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

5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 4919664) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID4919664
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCCOc1ccc(C=C2SC(N3CCCC3)=NC2=O)cc1OCC
InChIInChI=1S/C18H22N2O3S/c1-3-22-14-8-7-13(11-15(14)23-4-2)12-16-17(21)19-18(24-16)20-9-5-6-10-20/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyXJAHEODUQUPNKP-UHFFFAOYSA-N
XLogP3.55
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.55
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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Related Compounds

(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 5294434
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 917009
5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 71962423
(5E)-5-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 17045289
(5Z)-2-(azepan-1-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 780915
(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1498167
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 671071
(5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 21369741
(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 706516
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 30230289
5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one
CID 1300226
(5Z)-5-[[3-[(Z)-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 30230258

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of 5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 4919664) is 5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for 5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is CCOc1ccc(C=C2SC(N3CCCC3)=NC2=O)cc1OCC.
What is the InChIKey of 5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is XJAHEODUQUPNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-3-22-14-8-7-13(11-15(14)23-4-2)12-16-17(21)19-18(24-16)20-9-5-6-10-20/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of 5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 346.45 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 4919664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).