(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one

C28H25ClFN3O3S — CID 6137559

About (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 6137559) has the molecular formula C28H25ClFN3O3S and a molecular weight of 538.04 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 6137559
• Molecular Formula: C28H25ClFN3O3S
• Molecular Weight: 538.04 g/mol
• Exact Mass: 537.13
• IUPAC Name: (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
• SMILES: COc1cc(/C=C2\SC(N3CCN(c4ccccc4F)CC3)=NC2=O)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C28H25ClFN3O3S/c1-35-25-16-20(8-11-24(25)36-18-19-6-9-21(29)10-7-19)17-26-27(34)31-28(37-26)33-14-12-32(13-15-33)23-5-3-2-4-22(23)30/h2-11,16-17H,12-15,18H2,1H3/b26-17-
• InChIKey: WFRDEUVQMVGZPO-ONUIUJJFSA-N
• XLogP: 5.86
• TPSA: 54.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.04
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 6137559) is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is COc1cc(/C=C2\SC(N3CCN(c4ccccc4F)CC3)=NC2=O)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The InChIKey is WFRDEUVQMVGZPO-ONUIUJJFSA-N. The full InChI is InChI=1S/C28H25ClFN3O3S/c1-35-25-16-20(8-11-24(25)36-18-19-6-9-21(29)10-7-19)17-26-27(34)31-28(37-26)33-14-12-32(13-15-33)23-5-3-2-4-22(23)30/h2-11,16-17H,12-15,18H2,1H3/b26-17-.

What are the key properties of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 538.04 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 6137559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).