4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide

C26H19N5O4S — CID 4675457

About 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide (PubChem CID 4675457) has the molecular formula C26H19N5O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
• PubChem CID: 4675457
• Molecular Formula: C26H19N5O4S
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.12
• IUPAC Name: 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
• SMILES: O=C(NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(CSc2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C26H19N5O4S/c32-25(30-27-15-21-13-14-24(35-21)18-9-11-20(12-10-18)31(33)34)19-7-5-17(6-8-19)16-36-26-28-22-3-1-2-4-23(22)29-26/h1-15H,16H2,(H,28,29)(H,30,32)
• InChIKey: VDZNNXZCOZMGGQ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 126.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide?

The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide (CID 4675457) is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide.

What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide?

The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide is O=C(NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(CSc2nc3ccccc3[nH]2)cc1.

What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide?

The InChIKey is VDZNNXZCOZMGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O4S/c32-25(30-27-15-21-13-14-24(35-21)18-9-11-20(12-10-18)31(33)34)19-7-5-17(6-8-19)16-36-26-28-22-3-1-2-4-23(22)29-26/h1-15H,16H2,(H,28,29)(H,30,32).

What are the key properties of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide?

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide has a molecular weight of 497.54 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 4675457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).