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

C28H26ClN3O3S — CID 4753525

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

5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 4753525) has the molecular formula C28H26ClN3O3S and a molecular weight of 520.05 g/mol. Its IUPAC name is 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 4753525
• Molecular Formula: C28H26ClN3O3S
• Molecular Weight: 520.05 g/mol
• Exact Mass: 519.14
• IUPAC Name: 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
• SMILES: COc1cc(C=C2SC(N3CCN(c4ccccc4)CC3)=NC2=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C28H26ClN3O3S/c1-34-25-17-20(11-12-24(25)35-19-21-7-5-6-10-23(21)29)18-26-27(33)30-28(36-26)32-15-13-31(14-16-32)22-8-3-2-4-9-22/h2-12,17-18H,13-16,19H2,1H3
• InChIKey: DMRKUDJNIRSTRZ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 54.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.05
LogP ≤ 5	5.72
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 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one?

The IUPAC name of 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one (CID 4753525) is 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one.

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

The canonical SMILES for 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one is COc1cc(C=C2SC(N3CCN(c4ccccc4)CC3)=NC2=O)ccc1OCc1ccccc1Cl.

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

The InChIKey is DMRKUDJNIRSTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O3S/c1-34-25-17-20(11-12-24(25)35-19-21-7-5-6-10-23(21)29)18-26-27(33)30-28(36-26)32-15-13-31(14-16-32)22-8-3-2-4-9-22/h2-12,17-18H,13-16,19H2,1H3.

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

5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 520.05 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 4753525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).