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

C19H22N2O4S — CID 5293468

IUPACethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(OC)cc3)S2)C1
InChIInChI=1S/C19H22N2O4S/c1-3-25-18(23)14-5-4-10-21(12-14)19-20-17(22)16(26-19)11-13-6-8-15(24-2)9-7-13/h6-9,11,14H,3-5,10,12H2,1-2H3/b16-11-
InChIKeyHHAYOUAAQBYJRH-WJDWOHSUSA-N
MW374.46 g/mol
LogP2.94
Rot. Bonds4

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

ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate (PubChem CID 5293468) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate
PubChem CID5293468
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Nameethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(OC)cc3)S2)C1
InChIInChI=1S/C19H22N2O4S/c1-3-25-18(23)14-5-4-10-21(12-14)19-20-17(22)16(26-19)11-13-6-8-15(24-2)9-7-13/h6-9,11,14H,3-5,10,12H2,1-2H3/b16-11-
InChIKeyHHAYOUAAQBYJRH-WJDWOHSUSA-N
XLogP2.94
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 676196
(5E)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 19614175
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
(5Z)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
CID 885255
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 2222668
(5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 17045284
(5E)-5-[(4-ethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 693883
ethyl 1-[(5Z)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 2031948
5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 3791120
(5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815087
(5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-naphthalen-1-ylpiperazin-1-yl)-1,3-thiazol-4-one
CID 1346096
(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 707896

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate (CID 5293468) is ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(OC)cc3)S2)C1.
What is the InChIKey of ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate?
The InChIKey is HHAYOUAAQBYJRH-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-3-25-18(23)14-5-4-10-21(12-14)19-20-17(22)16(26-19)11-13-6-8-15(24-2)9-7-13/h6-9,11,14H,3-5,10,12H2,1-2H3/b16-11-.
What are the key properties of ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate?
ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 5293468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).