4-(1-benzofuran-2-yl)-N-(3-methoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine

C25H21N3O2S — CID 23934250

About 4-(1-benzofuran-2-yl)-N-(3-methoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine

4-(1-benzofuran-2-yl)-N-(3-methoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine (PubChem CID 23934250) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-N-(3-methoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(1-benzofuran-2-yl)-N-(3-methoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine
• PubChem CID: 23934250
• Molecular Formula: C25H21N3O2S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.14
• IUPAC Name: 4-(1-benzofuran-2-yl)-N-(3-methoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine
• SMILES: COc1cccc(/N=c2\scc(-c3cc4ccccc4o3)n2CCc2ccccn2)c1
• InChI: InChI=1S/C25H21N3O2S/c1-29-21-10-6-9-20(16-21)27-25-28(14-12-19-8-4-5-13-26-19)22(17-31-25)24-15-18-7-2-3-11-23(18)30-24/h2-11,13,15-17H,12,14H2,1H3/b27-25-
• InChIKey: VUYBKNGEEULQAG-RFBIWTDZSA-N
• XLogP: 5.84
• TPSA: 52.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-N-(3-methoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine?

The IUPAC name of 4-(1-benzofuran-2-yl)-N-(3-methoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine (CID 23934250) is 4-(1-benzofuran-2-yl)-N-(3-methoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(1-benzofuran-2-yl)-N-(3-methoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine?

The canonical SMILES for 4-(1-benzofuran-2-yl)-N-(3-methoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine is COc1cccc(/N=c2\scc(-c3cc4ccccc4o3)n2CCc2ccccn2)c1.

What is the InChIKey of 4-(1-benzofuran-2-yl)-N-(3-methoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine?

The InChIKey is VUYBKNGEEULQAG-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-29-21-10-6-9-20(16-21)27-25-28(14-12-19-8-4-5-13-26-19)22(17-31-25)24-15-18-7-2-3-11-23(18)30-24/h2-11,13,15-17H,12,14H2,1H3/b27-25-.

What are the key properties of 4-(1-benzofuran-2-yl)-N-(3-methoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine?

4-(1-benzofuran-2-yl)-N-(3-methoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine has a molecular weight of 427.53 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzofuran-2-yl)-N-(3-methoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23934250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).