2-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride

C28H27ClFN3O3S — CID 171151414

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride

2-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride (PubChem CID 171151414) has the molecular formula C28H27ClFN3O3S and a molecular weight of 540.06 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride
• PubChem CID: 171151414
• Molecular Formula: C28H27ClFN3O3S
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.14
• IUPAC Name: 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride
• SMILES: COc1cc(C=C2SC(N3CCN(c4ccc(F)cc4)CC3)=NC2=O)ccc1OCc1ccccc1.Cl
• InChI: InChI=1S/C28H26FN3O3S.ClH/c1-34-25-17-21(7-12-24(25)35-19-20-5-3-2-4-6-20)18-26-27(33)30-28(36-26)32-15-13-31(14-16-32)23-10-8-22(29)9-11-23;/h2-12,17-18H,13-16,19H2,1H3;1H
• InChIKey: RKLSBBGLDRVUQQ-UHFFFAOYSA-N
• XLogP: 5.63
• 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	540.06
LogP ≤ 5	5.63
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 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride?

The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride (CID 171151414) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride.

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

The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride is COc1cc(C=C2SC(N3CCN(c4ccc(F)cc4)CC3)=NC2=O)ccc1OCc1ccccc1.Cl.

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

The InChIKey is RKLSBBGLDRVUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3S.ClH/c1-34-25-17-21(7-12-24(25)35-19-20-5-3-2-4-6-20)18-26-27(33)30-28(36-26)32-15-13-31(14-16-32)23-10-8-22(29)9-11-23;/h2-12,17-18H,13-16,19H2,1H3;1H.

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

2-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride has a molecular weight of 540.06 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride is sourced from PubChem (CID 171151414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).