(5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one

C18H22N2O4S — CID 988958

IUPAC(5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(OC)c(OC)cc1/C=C1/SC(N2CCCCC2)=NC1=O
InChIInChI=1S/C18H22N2O4S/c1-22-13-11-15(24-3)14(23-2)9-12(13)10-16-17(21)19-18(25-16)20-7-5-4-6-8-20/h9-11H,4-8H2,1-3H3/b16-10+
InChIKeyLPLZBVBVOCPNOA-MHWRWJLKSA-N
MW362.45 g/mol
LogP3.17
Rot. Bonds4

About (5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one

(5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 988958) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID988958
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(OC)c(OC)cc1/C=C1/SC(N2CCCCC2)=NC1=O
InChIInChI=1S/C18H22N2O4S/c1-22-13-11-15(24-3)14(23-2)9-12(13)10-16-17(21)19-18(25-16)20-7-5-4-6-8-20/h9-11H,4-8H2,1-3H3/b16-10+
InChIKeyLPLZBVBVOCPNOA-MHWRWJLKSA-N
XLogP3.17
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of (5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 988958) is (5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one is COc1cc(OC)c(OC)cc1/C=C1/SC(N2CCCCC2)=NC1=O.
What is the InChIKey of (5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is LPLZBVBVOCPNOA-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-22-13-11-15(24-3)14(23-2)9-12(13)10-16-17(21)19-18(25-16)20-7-5-4-6-8-20/h9-11H,4-8H2,1-3H3/b16-10+.
What are the key properties of (5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
(5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 362.45 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 988958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).