ethyl 1-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate

C20H24N2O5S — CID 24748000

IUPACethyl 1-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(OC)cc3OC)S2)C1
InChIInChI=1S/C20H24N2O5S/c1-4-27-19(24)14-6-5-9-22(12-14)20-21-18(23)17(28-20)10-13-7-8-15(25-2)11-16(13)26-3/h7-8,10-11,14H,4-6,9,12H2,1-3H3/b17-10-
InChIKeyDBGHFVAIGPOLJA-YVLHZVERSA-N
MW404.49 g/mol
LogP2.95
Rot. Bonds5

About ethyl 1-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate

ethyl 1-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate (PubChem CID 24748000) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is ethyl 1-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate
PubChem CID24748000
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Nameethyl 1-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(OC)cc3OC)S2)C1
InChIInChI=1S/C20H24N2O5S/c1-4-27-19(24)14-6-5-9-22(12-14)20-21-18(23)17(28-20)10-13-7-8-15(25-2)11-16(13)26-3/h7-8,10-11,14H,4-6,9,12H2,1-3H3/b17-10-
InChIKeyDBGHFVAIGPOLJA-YVLHZVERSA-N
XLogP2.95
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 1-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate (CID 24748000) is ethyl 1-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(OC)cc3OC)S2)C1.
What is the InChIKey of ethyl 1-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate?
The InChIKey is DBGHFVAIGPOLJA-YVLHZVERSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-4-27-19(24)14-6-5-9-22(12-14)20-21-18(23)17(28-20)10-13-7-8-15(25-2)11-16(13)26-3/h7-8,10-11,14H,4-6,9,12H2,1-3H3/b17-10-.
What are the key properties of ethyl 1-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate?
ethyl 1-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 24748000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).