2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide

C25H20Cl2N4OS — CID 3598548

About 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide

2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide (PubChem CID 3598548) has the molecular formula C25H20Cl2N4OS and a molecular weight of 495.44 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide.

Molecular Properties

• Compound Name: 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide
• PubChem CID: 3598548
• Molecular Formula: C25H20Cl2N4OS
• Molecular Weight: 495.44 g/mol
• Exact Mass: 494.07
• IUPAC Name: 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide
• SMILES: O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)NN=CC(Cl)=Cc1ccccc1
• InChI: InChI=1S/C25H20Cl2N4OS/c26-20-12-10-19(11-13-20)16-31-23-9-5-4-8-22(23)29-25(31)33-17-24(32)30-28-15-21(27)14-18-6-2-1-3-7-18/h1-15H,16-17H2,(H,30,32)
• InChIKey: MGTNBGFYTNJVJP-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.44
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide?

The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide (CID 3598548) is 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide.

What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide?

The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide is O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)NN=CC(Cl)=Cc1ccccc1.

What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide?

The InChIKey is MGTNBGFYTNJVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4OS/c26-20-12-10-19(11-13-20)16-31-23-9-5-4-8-22(23)29-25(31)33-17-24(32)30-28-15-21(27)14-18-6-2-1-3-7-18/h1-15H,16-17H2,(H,30,32).

What are the key properties of 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide?

2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide has a molecular weight of 495.44 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide is sourced from PubChem (CID 3598548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).