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

C18H22N2O3S — CID 2172274

IUPAC(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
SMILESCOc1cccc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)c1OC
InChIInChI=1S/C18H22N2O3S/c1-12-7-9-20(10-8-12)18-19-17(21)15(24-18)11-13-5-4-6-14(22-2)16(13)23-3/h4-6,11-12H,7-10H2,1-3H3/b15-11-
InChIKeyBQNAGNASGSDMJM-PTNGSMBKSA-N
MW346.45 g/mol
LogP3.41
Rot. Bonds3

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

(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one (PubChem CID 2172274) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
PubChem CID2172274
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
SMILESCOc1cccc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)c1OC
InChIInChI=1S/C18H22N2O3S/c1-12-7-9-20(10-8-12)18-19-17(21)15(24-18)11-13-5-4-6-14(22-2)16(13)23-3/h4-6,11-12H,7-10H2,1-3H3/b15-11-
InChIKeyBQNAGNASGSDMJM-PTNGSMBKSA-N
XLogP3.41
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.41
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

5-(3,4-dimethoxybenzylidene)-2-(4-methyl-1-piperazinyl)-1,3-thiazol-4(5H)-one
CID 1725351
(Z)-5-(4-methoxybenzylidene)-2-(piperidin-1-yl)thiazol-4(5H)-one
CID 690363
5-(2,5-dimethoxybenzylidene)-2-(1-piperidinyl)-1,3-thiazol-4(5H)-one
CID 702119
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 2235987
5-(4-Allyloxy-benzylidene)-2-piperidin-1-yl-thiazol-4-one
CID 5761934
(5Z)-5-(2,5-dimethoxybenzylidene)-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4(5H)-one
CID 20111252
(5Z)-5-(3-ethoxy-4-hydroxybenzylidene)-2-(piperidin-1-yl)-1,3-thiazol-4(5H)-one
CID 917009
(5Z)-2-piperidin-1-yl-5-(3,4,5-trimethoxybenzylidene)-1,3-thiazol-4(5H)-one
CID 1498191
(5E)-5-(2H-chromen-3-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one
CID 700553
2-Piperidin-1-yl-5-(2-propoxy-benzylidene)-thiazol-4-one
CID 1918569
3-Benzyl-2-(benzylimino)-5-(3,4-dimethoxybenzylidene)-1,3-thiazolidin-4-one
CID 2263096
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 5857910

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one (CID 2172274) is (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one is COc1cccc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)c1OC.
What is the InChIKey of (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?
The InChIKey is BQNAGNASGSDMJM-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12-7-9-20(10-8-12)18-19-17(21)15(24-18)11-13-5-4-6-14(22-2)16(13)23-3/h4-6,11-12H,7-10H2,1-3H3/b15-11-.
What are the key properties of (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one has a molecular weight of 346.45 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 2172274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).