4-(1-benzofuran-2-yl)-N-(2,5-dimethylphenyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

C27H23N3O2S — CID 2339004

About 4-(1-benzofuran-2-yl)-N-(2,5-dimethylphenyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

4-(1-benzofuran-2-yl)-N-(2,5-dimethylphenyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 2339004) has the molecular formula C27H23N3O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-N-(2,5-dimethylphenyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(1-benzofuran-2-yl)-N-(2,5-dimethylphenyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
• PubChem CID: 2339004
• Molecular Formula: C27H23N3O2S
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.15
• IUPAC Name: 4-(1-benzofuran-2-yl)-N-(2,5-dimethylphenyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
• SMILES: COc1ccc(C=Nn2c(-c3cc4ccccc4o3)cs/c2=N\c2cc(C)ccc2C)cc1
• InChI: InChI=1S/C27H23N3O2S/c1-18-8-9-19(2)23(14-18)29-27-30(28-16-20-10-12-22(31-3)13-11-20)24(17-33-27)26-15-21-6-4-5-7-25(21)32-26/h4-17H,1-3H3/b28-16?,29-27-
• InChIKey: GNXAYHLHEISNMD-DVINPGNXSA-N
• XLogP: 6.70
• TPSA: 52.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-N-(2,5-dimethylphenyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?

The IUPAC name of 4-(1-benzofuran-2-yl)-N-(2,5-dimethylphenyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 2339004) is 4-(1-benzofuran-2-yl)-N-(2,5-dimethylphenyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(1-benzofuran-2-yl)-N-(2,5-dimethylphenyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?

The canonical SMILES for 4-(1-benzofuran-2-yl)-N-(2,5-dimethylphenyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is COc1ccc(C=Nn2c(-c3cc4ccccc4o3)cs/c2=N\c2cc(C)ccc2C)cc1.

What is the InChIKey of 4-(1-benzofuran-2-yl)-N-(2,5-dimethylphenyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?

The InChIKey is GNXAYHLHEISNMD-DVINPGNXSA-N. The full InChI is InChI=1S/C27H23N3O2S/c1-18-8-9-19(2)23(14-18)29-27-30(28-16-20-10-12-22(31-3)13-11-20)24(17-33-27)26-15-21-6-4-5-7-25(21)32-26/h4-17H,1-3H3/b28-16?,29-27-.

What are the key properties of 4-(1-benzofuran-2-yl)-N-(2,5-dimethylphenyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?

4-(1-benzofuran-2-yl)-N-(2,5-dimethylphenyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 453.57 g/mol, XLogP of 6.70, 5 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-(2,5-dimethylphenyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 2339004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).