4-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol

C24H17N3O4S — CID 135772424

About 4-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol

4-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (PubChem CID 135772424) has the molecular formula C24H17N3O4S and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

Molecular Properties

• Compound Name: 4-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
• PubChem CID: 135772424
• Molecular Formula: C24H17N3O4S
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.09
• IUPAC Name: 4-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
• SMILES: Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)cs/c2=N\c2ccccc2)c(O)c1O
• InChI: InChI=1S/C24H17N3O4S/c28-19-11-10-16(22(29)23(19)30)13-25-27-18(21-12-15-6-4-5-9-20(15)31-21)14-32-24(27)26-17-7-2-1-3-8-17/h1-14,28-30H/b25-13?,26-24-
• InChIKey: OCCUWYMMFOPTSO-BLYZZTRNSA-N
• XLogP: 5.19
• TPSA: 103.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?

The IUPAC name of 4-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (CID 135772424) is 4-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

What is the SMILES notation for 4-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?

The canonical SMILES for 4-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)cs/c2=N\c2ccccc2)c(O)c1O.

What is the InChIKey of 4-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?

The InChIKey is OCCUWYMMFOPTSO-BLYZZTRNSA-N. The full InChI is InChI=1S/C24H17N3O4S/c28-19-11-10-16(22(29)23(19)30)13-25-27-18(21-12-15-6-4-5-9-20(15)31-21)14-32-24(27)26-17-7-2-1-3-8-17/h1-14,28-30H/b25-13?,26-24-.

What are the key properties of 4-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?

4-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol has a molecular weight of 443.48 g/mol, XLogP of 5.19, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135772424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).