3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine

C32H26FN5O2S — CID 4969244

About 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine

3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine (PubChem CID 4969244) has the molecular formula C32H26FN5O2S and a molecular weight of 563.66 g/mol. Its IUPAC name is 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
• PubChem CID: 4969244
• Molecular Formula: C32H26FN5O2S
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.18
• IUPAC Name: 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
• SMILES: Fc1ccc(-c2cs/c(=N\CC3CCCO3)n2N=Cc2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1
• InChI: InChI=1S/C32H26FN5O2S/c33-25-14-12-22(13-15-25)28-21-41-32(34-19-27-10-6-16-39-27)38(28)35-18-24-20-37(26-8-2-1-3-9-26)36-31(24)30-17-23-7-4-5-11-29(23)40-30/h1-5,7-9,11-15,17-18,20-21,27H,6,10,16,19H2/b34-32-,35-18?
• InChIKey: WIXUKUAHAKMCMC-BSOQRVAUSA-N
• XLogP: 6.92
• TPSA: 69.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine?

The IUPAC name of 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine (CID 4969244) is 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine?

The canonical SMILES for 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine is Fc1ccc(-c2cs/c(=N\CC3CCCO3)n2N=Cc2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1.

What is the InChIKey of 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine?

The InChIKey is WIXUKUAHAKMCMC-BSOQRVAUSA-N. The full InChI is InChI=1S/C32H26FN5O2S/c33-25-14-12-22(13-15-25)28-21-41-32(34-19-27-10-6-16-39-27)38(28)35-18-24-20-37(26-8-2-1-3-9-26)36-31(24)30-17-23-7-4-5-11-29(23)40-30/h1-5,7-9,11-15,17-18,20-21,27H,6,10,16,19H2/b34-32-,35-18?.

What are the key properties of 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine?

3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine has a molecular weight of 563.66 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 4969244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).