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

C21H20FN3O2S — CID 18850690

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

(5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 18850690) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is (5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
• PubChem CID: 18850690
• Molecular Formula: C21H20FN3O2S
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.13
• IUPAC Name: (5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
• SMILES: COc1cccc(/C=C2\SC(N3CCN(c4ccccc4F)CC3)=NC2=O)c1
• InChI: InChI=1S/C21H20FN3O2S/c1-27-16-6-4-5-15(13-16)14-19-20(26)23-21(28-19)25-11-9-24(10-12-25)18-8-3-2-7-17(18)22/h2-8,13-14H,9-12H2,1H3/b19-14-
• InChIKey: KWSNFFGZWAOQDZ-RGEXLXHISA-N
• XLogP: 3.63
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 18850690) is (5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one is COc1cccc(/C=C2\SC(N3CCN(c4ccccc4F)CC3)=NC2=O)c1.

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

The InChIKey is KWSNFFGZWAOQDZ-RGEXLXHISA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-27-16-6-4-5-15(13-16)14-19-20(26)23-21(28-19)25-11-9-24(10-12-25)18-8-3-2-7-17(18)22/h2-8,13-14H,9-12H2,1H3/b19-14-.

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

(5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 397.48 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 18850690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).