4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine

C24H23N3O3S — CID 23734737

About 4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine

4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine (PubChem CID 23734737) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
• PubChem CID: 23734737
• Molecular Formula: C24H23N3O3S
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.15
• IUPAC Name: 4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
• SMILES: C=C(C)C/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C24H23N3O3S/c1-16(2)13-25-24-27(26-14-17-9-10-21(28-3)23(11-17)29-4)19(15-31-24)22-12-18-7-5-6-8-20(18)30-22/h5-12,14-15H,1,13H2,2-4H3/b25-24-,26-14?
• InChIKey: XCSDRLOBJJRCQD-JACWKWRKSA-N
• XLogP: 5.34
• TPSA: 61.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine?

The IUPAC name of 4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine (CID 23734737) is 4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine?

The canonical SMILES for 4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine is C=C(C)C/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1ccc(OC)c(OC)c1.

What is the InChIKey of 4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine?

The InChIKey is XCSDRLOBJJRCQD-JACWKWRKSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-16(2)13-25-24-27(26-14-17-9-10-21(28-3)23(11-17)29-4)19(15-31-24)22-12-18-7-5-6-8-20(18)30-22/h5-12,14-15H,1,13H2,2-4H3/b25-24-,26-14?.

What are the key properties of 4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine?

4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine has a molecular weight of 433.53 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23734737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).