7-chloro-N-(1-methylsulfanyl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine

C27H25ClN8O2S — CID 67732906

About 7-chloro-N-(1-methylsulfanyl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine

7-chloro-N-(1-methylsulfanyl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine (PubChem CID 67732906) has the molecular formula C27H25ClN8O2S and a molecular weight of 561.07 g/mol. Its IUPAC name is 7-chloro-N-(1-methylsulfanyl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine.

Molecular Properties

• Compound Name: 7-chloro-N-(1-methylsulfanyl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine
• PubChem CID: 67732906
• Molecular Formula: C27H25ClN8O2S
• Molecular Weight: 561.07 g/mol
• Exact Mass: 560.15
• IUPAC Name: 7-chloro-N-(1-methylsulfanyl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine
• SMILES: CCCc1nc2c(Cl)cc(NC(=C[N+](=O)[O-])SC)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C27H25ClN8O2S/c1-3-6-24-30-26-22(28)13-19(29-25(39-2)16-36(37)38)14-23(26)35(24)15-17-9-11-18(12-10-17)20-7-4-5-8-21(20)27-31-33-34-32-27/h4-5,7-14,16,29H,3,6,15H2,1-2H3,(H,31,32,33,34)
• InChIKey: SMIUALSVBRQLDJ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 127.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.07
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 7-chloro-N-(1-methylsulfanyl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine?

The IUPAC name of 7-chloro-N-(1-methylsulfanyl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine (CID 67732906) is 7-chloro-N-(1-methylsulfanyl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine.

What is the SMILES notation for 7-chloro-N-(1-methylsulfanyl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine?

The canonical SMILES for 7-chloro-N-(1-methylsulfanyl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine is CCCc1nc2c(Cl)cc(NC(=C[N+](=O)[O-])SC)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 7-chloro-N-(1-methylsulfanyl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine?

The InChIKey is SMIUALSVBRQLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN8O2S/c1-3-6-24-30-26-22(28)13-19(29-25(39-2)16-36(37)38)14-23(26)35(24)15-17-9-11-18(12-10-17)20-7-4-5-8-21(20)27-31-33-34-32-27/h4-5,7-14,16,29H,3,6,15H2,1-2H3,(H,31,32,33,34).

What are the key properties of 7-chloro-N-(1-methylsulfanyl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine?

7-chloro-N-(1-methylsulfanyl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine has a molecular weight of 561.07 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-(1-methylsulfanyl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine is sourced from PubChem (CID 67732906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).