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

C24H16N4O6S — CID 135548830

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

4-[[4-(1-benzofuran-2-yl)-2-(2-nitrophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (PubChem CID 135548830) has the molecular formula C24H16N4O6S and a molecular weight of 488.48 g/mol. Its IUPAC name is 4-[[4-(1-benzofuran-2-yl)-2-(2-nitrophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

Molecular Properties

• Compound Name: 4-[[4-(1-benzofuran-2-yl)-2-(2-nitrophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
• PubChem CID: 135548830
• Molecular Formula: C24H16N4O6S
• Molecular Weight: 488.48 g/mol
• Exact Mass: 488.08
• IUPAC Name: 4-[[4-(1-benzofuran-2-yl)-2-(2-nitrophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
• SMILES: O=[N+]([O-])c1ccccc1/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1ccc(O)c(O)c1O
• InChI: InChI=1S/C24H16N4O6S/c29-19-10-9-15(22(30)23(19)31)12-25-27-18(21-11-14-5-1-4-8-20(14)34-21)13-35-24(27)26-16-6-2-3-7-17(16)28(32)33/h1-13,29-31H/b25-12?,26-24-
• InChIKey: LLLKKKQEWIYVKC-AUTSRRLZSA-N
• XLogP: 5.10
• TPSA: 146.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.48
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(2-nitrophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?

The IUPAC name of 4-[[4-(1-benzofuran-2-yl)-2-(2-nitrophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (CID 135548830) is 4-[[4-(1-benzofuran-2-yl)-2-(2-nitrophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

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

The canonical SMILES for 4-[[4-(1-benzofuran-2-yl)-2-(2-nitrophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is O=[N+]([O-])c1ccccc1/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1ccc(O)c(O)c1O.

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

The InChIKey is LLLKKKQEWIYVKC-AUTSRRLZSA-N. The full InChI is InChI=1S/C24H16N4O6S/c29-19-10-9-15(22(30)23(19)31)12-25-27-18(21-11-14-5-1-4-8-20(14)34-21)13-35-24(27)26-16-6-2-3-7-17(16)28(32)33/h1-13,29-31H/b25-12?,26-24-.

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

4-[[4-(1-benzofuran-2-yl)-2-(2-nitrophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol has a molecular weight of 488.48 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(1-benzofuran-2-yl)-2-(2-nitrophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135548830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).