2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide

C20H20N5O3S+ — CID 5050865

About 2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide

2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide (PubChem CID 5050865) has the molecular formula C20H20N5O3S+ and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
• PubChem CID: 5050865
• Molecular Formula: C20H20N5O3S+
• Molecular Weight: 410.48 g/mol
• Exact Mass: 410.13
• IUPAC Name: 2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
• SMILES: CC[n+]1c(SCC(=O)NN=CC=Cc2ccccc2[N+](=O)[O-])[nH]c2ccccc21
• InChI: InChI=1S/C20H19N5O3S/c1-2-24-18-12-6-4-10-16(18)22-20(24)29-14-19(26)23-21-13-7-9-15-8-3-5-11-17(15)25(27)28/h3-13H,2,14H2,1H3,(H,23,26)/p+1
• InChIKey: AAIJCFQQRWBAFC-UHFFFAOYSA-O
• XLogP: 3.29
• TPSA: 104.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.48
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_65_C(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide?

The IUPAC name of 2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide (CID 5050865) is 2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide.

What is the SMILES notation for 2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide?

The canonical SMILES for 2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide is CC[n+]1c(SCC(=O)NN=CC=Cc2ccccc2[N+](=O)[O-])[nH]c2ccccc21.

What is the InChIKey of 2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide?

The InChIKey is AAIJCFQQRWBAFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19N5O3S/c1-2-24-18-12-6-4-10-16(18)22-20(24)29-14-19(26)23-21-13-7-9-15-8-3-5-11-17(15)25(27)28/h3-13H,2,14H2,1H3,(H,23,26)/p+1.

What are the key properties of 2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide?

2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide has a molecular weight of 410.48 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide is sourced from PubChem (CID 5050865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).