(5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-naphthalen-1-ylpiperazin-1-yl)-1,3-thiazol-4-one

C25H23N3O2S — CID 1346096

IUPAC(5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-naphthalen-1-ylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCOc1ccc(/C=C2/SC(N3CCN(c4cccc5ccccc45)CC3)=NC2=O)cc1
InChIInChI=1S/C25H23N3O2S/c1-30-20-11-9-18(10-12-20)17-23-24(29)26-25(31-23)28-15-13-27(14-16-28)22-8-4-6-19-5-2-3-7-21(19)22/h2-12,17H,13-16H2,1H3/b23-17+
InChIKeyIPQZXDGDZSFZJQ-HAVVHWLPSA-N
MW429.55 g/mol
LogP4.64
Rot. Bonds3

About (5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-naphthalen-1-ylpiperazin-1-yl)-1,3-thiazol-4-one

(5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-naphthalen-1-ylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 1346096) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is (5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-naphthalen-1-ylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-naphthalen-1-ylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID1346096
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name(5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-naphthalen-1-ylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCOc1ccc(/C=C2/SC(N3CCN(c4cccc5ccccc45)CC3)=NC2=O)cc1
InChIInChI=1S/C25H23N3O2S/c1-30-20-11-9-18(10-12-20)17-23-24(29)26-25(31-23)28-15-13-27(14-16-28)22-8-4-6-19-5-2-3-7-21(19)22/h2-12,17H,13-16H2,1H3/b23-17+
InChIKeyIPQZXDGDZSFZJQ-HAVVHWLPSA-N
XLogP4.64
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.64
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

(5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 2222668
(5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 676196
(5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 18850690
5-[(4-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 4761824
(5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 6137823
(5E)-5-[(4-methoxyphenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 18590156
5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 1279353
5-[(3-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 2884017
(5Z)-2-(4-methylpiperazin-1-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2000831
(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 707896
(5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11976631
5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 69013031

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-naphthalen-1-ylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-naphthalen-1-ylpiperazin-1-yl)-1,3-thiazol-4-one (CID 1346096) is (5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-naphthalen-1-ylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-naphthalen-1-ylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-naphthalen-1-ylpiperazin-1-yl)-1,3-thiazol-4-one is COc1ccc(/C=C2/SC(N3CCN(c4cccc5ccccc45)CC3)=NC2=O)cc1.
What is the InChIKey of (5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-naphthalen-1-ylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is IPQZXDGDZSFZJQ-HAVVHWLPSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-30-20-11-9-18(10-12-20)17-23-24(29)26-25(31-23)28-15-13-27(14-16-28)22-8-4-6-19-5-2-3-7-21(19)22/h2-12,17H,13-16H2,1H3/b23-17+.
What are the key properties of (5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-naphthalen-1-ylpiperazin-1-yl)-1,3-thiazol-4-one?
(5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-naphthalen-1-ylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 429.55 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-naphthalen-1-ylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 1346096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).