4-(1-benzofuran-2-yl)-3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine

C23H18N4OS — CID 135843302

About 4-(1-benzofuran-2-yl)-3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine

4-(1-benzofuran-2-yl)-3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 135843302) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(1-benzofuran-2-yl)-3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine
• PubChem CID: 135843302
• Molecular Formula: C23H18N4OS
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.12
• IUPAC Name: 4-(1-benzofuran-2-yl)-3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine
• SMILES: C=CC/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C23H18N4OS/c1-2-11-24-23-27(26-14-17-13-25-19-9-5-4-8-18(17)19)20(15-29-23)22-12-16-7-3-6-10-21(16)28-22/h2-10,12-15,25H,1,11H2/b24-23-,26-14?
• InChIKey: NTFDDMNVCHFWFN-PLGUPOGLSA-N
• XLogP: 5.41
• TPSA: 58.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine?

The IUPAC name of 4-(1-benzofuran-2-yl)-3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine (CID 135843302) is 4-(1-benzofuran-2-yl)-3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(1-benzofuran-2-yl)-3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine?

The canonical SMILES for 4-(1-benzofuran-2-yl)-3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1c[nH]c2ccccc12.

What is the InChIKey of 4-(1-benzofuran-2-yl)-3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine?

The InChIKey is NTFDDMNVCHFWFN-PLGUPOGLSA-N. The full InChI is InChI=1S/C23H18N4OS/c1-2-11-24-23-27(26-14-17-13-25-19-9-5-4-8-18(17)19)20(15-29-23)22-12-16-7-3-6-10-21(16)28-22/h2-10,12-15,25H,1,11H2/b24-23-,26-14?.

What are the key properties of 4-(1-benzofuran-2-yl)-3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine?

4-(1-benzofuran-2-yl)-3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 398.49 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzofuran-2-yl)-3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 135843302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).