5-[(4-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one

C22H22FN3O2S — CID 4761824

IUPAC5-[(4-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESCCOc1ccc(C=C2SC(N3CCN(c4ccccc4F)CC3)=NC2=O)cc1
InChIInChI=1S/C22H22FN3O2S/c1-2-28-17-9-7-16(8-10-17)15-20-21(27)24-22(29-20)26-13-11-25(12-14-26)19-6-4-3-5-18(19)23/h3-10,15H,2,11-14H2,1H3
InChIKeyWRCIUJNNQDQGRV-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.02
Rot. Bonds4

About 5-[(4-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one

5-[(4-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 4761824) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
PubChem CID4761824
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name5-[(4-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESCCOc1ccc(C=C2SC(N3CCN(c4ccccc4F)CC3)=NC2=O)cc1
InChIInChI=1S/C22H22FN3O2S/c1-2-28-17-9-7-16(8-10-17)15-20-21(27)24-22(29-20)26-13-11-25(12-14-26)19-6-4-3-5-18(19)23/h3-10,15H,2,11-14H2,1H3
InChIKeyWRCIUJNNQDQGRV-UHFFFAOYSA-N
XLogP4.02
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.02
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'}

Analyze 5-[(4-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 6137823
(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 707896
(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 69013028
5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 69013031
(5Z)-2-(azepan-1-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 780915
(5E)-5-[(4-ethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 693883
(5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 18850690
(5E)-5-[(4-methoxyphenyl)methylidene]-2-(4-naphthalen-1-ylpiperazin-1-yl)-1,3-thiazol-4-one
CID 1346096
(5Z)-2-(4-methylpiperazin-1-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2000831
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 6137559
(5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
CID 930788
5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 1279353

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of 5-[(4-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 4761824) is 5-[(4-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 5-[(4-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for 5-[(4-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is CCOc1ccc(C=C2SC(N3CCN(c4ccccc4F)CC3)=NC2=O)cc1.
What is the InChIKey of 5-[(4-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The InChIKey is WRCIUJNNQDQGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-2-28-17-9-7-16(8-10-17)15-20-21(27)24-22(29-20)26-13-11-25(12-14-26)19-6-4-3-5-18(19)23/h3-10,15H,2,11-14H2,1H3.
What are the key properties of 5-[(4-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
5-[(4-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 411.50 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 4761824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).