2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide

C23H19ClN4O2S — CID 6823505

About 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide

2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide (PubChem CID 6823505) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide
• PubChem CID: 6823505
• Molecular Formula: C23H19ClN4O2S
• Molecular Weight: 450.95 g/mol
• Exact Mass: 450.09
• IUPAC Name: 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide
• SMILES: O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)NN=CC=Cc1ccco1
• InChI: InChI=1S/C23H19ClN4O2S/c24-19-10-2-1-7-17(19)15-28-21-12-4-3-11-20(21)26-23(28)31-16-22(29)27-25-13-5-8-18-9-6-14-30-18/h1-14H,15-16H2,(H,27,29)
• InChIKey: XGXNBYXDSDRMOP-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 72.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.95
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_65_C(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide?

The IUPAC name of 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide (CID 6823505) is 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide.

What is the SMILES notation for 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide?

The canonical SMILES for 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide is O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)NN=CC=Cc1ccco1.

What is the InChIKey of 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide?

The InChIKey is XGXNBYXDSDRMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c24-19-10-2-1-7-17(19)15-28-21-12-4-3-11-20(21)26-23(28)31-16-22(29)27-25-13-5-8-18-9-6-14-30-18/h1-14H,15-16H2,(H,27,29).

What are the key properties of 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide?

2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide has a molecular weight of 450.95 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[3-(furan-2-yl)prop-2-enylideneamino]acetamide is sourced from PubChem (CID 6823505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).