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

C18H18Cl2N2O3S — CID 5350981

IUPACethyl 1-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2=NC(=O)/C(=C\c3ccc(Cl)cc3Cl)S2)CC1
InChIInChI=1S/C18H18Cl2N2O3S/c1-2-25-17(24)11-5-7-22(8-6-11)18-21-16(23)15(26-18)9-12-3-4-13(19)10-14(12)20/h3-4,9-11H,2,5-8H2,1H3/b15-9+
InChIKeyKUSIJTJIUWGTOP-OQLLNIDSSA-N
MW413.33 g/mol
LogP4.24
Rot. Bonds3

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

ethyl 1-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate (PubChem CID 5350981) has the molecular formula C18H18Cl2N2O3S and a molecular weight of 413.33 g/mol. Its IUPAC name is ethyl 1-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
PubChem CID5350981
Molecular FormulaC18H18Cl2N2O3S
Molecular Weight413.33 g/mol
Exact Mass412.04
IUPAC Nameethyl 1-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2=NC(=O)/C(=C\c3ccc(Cl)cc3Cl)S2)CC1
InChIInChI=1S/C18H18Cl2N2O3S/c1-2-25-17(24)11-5-7-22(8-6-11)18-21-16(23)15(26-18)9-12-3-4-13(19)10-14(12)20/h3-4,9-11H,2,5-8H2,1H3/b15-9+
InChIKeyKUSIJTJIUWGTOP-OQLLNIDSSA-N
XLogP4.24
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.24
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 ethyl 1-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate (CID 5350981) is ethyl 1-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C2=NC(=O)/C(=C\c3ccc(Cl)cc3Cl)S2)CC1.
What is the InChIKey of ethyl 1-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The InChIKey is KUSIJTJIUWGTOP-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3S/c1-2-25-17(24)11-5-7-22(8-6-11)18-21-16(23)15(26-18)9-12-3-4-13(19)10-14(12)20/h3-4,9-11H,2,5-8H2,1H3/b15-9+.
What are the key properties of ethyl 1-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?
ethyl 1-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 413.33 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 5350981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).