N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide

C23H21N7O4S2 — CID 4183601

About N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide

N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide (PubChem CID 4183601) has the molecular formula C23H21N7O4S2 and a molecular weight of 523.60 g/mol. Its IUPAC name is N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
• PubChem CID: 4183601
• Molecular Formula: C23H21N7O4S2
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.11
• IUPAC Name: N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
• SMILES: Cc1ccc(C)c(-n2c(CNC(=O)c3ccc([N+](=O)[O-])cc3)nnc2SCC(=O)Nc2nccs2)c1
• InChI: InChI=1S/C23H21N7O4S2/c1-14-3-4-15(2)18(11-14)29-19(12-25-21(32)16-5-7-17(8-6-16)30(33)34)27-28-23(29)36-13-20(31)26-22-24-9-10-35-22/h3-11H,12-13H2,1-2H3,(H,25,32)(H,24,26,31)
• InChIKey: OQIZYVJBGLLBTR-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 144.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

The IUPAC name of N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide (CID 4183601) is N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide.

What is the SMILES notation for N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

The canonical SMILES for N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide is Cc1ccc(C)c(-n2c(CNC(=O)c3ccc([N+](=O)[O-])cc3)nnc2SCC(=O)Nc2nccs2)c1.

What is the InChIKey of N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

The InChIKey is OQIZYVJBGLLBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O4S2/c1-14-3-4-15(2)18(11-14)29-19(12-25-21(32)16-5-7-17(8-6-16)30(33)34)27-28-23(29)36-13-20(31)26-22-24-9-10-35-22/h3-11H,12-13H2,1-2H3,(H,25,32)(H,24,26,31).

What are the key properties of N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide has a molecular weight of 523.60 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 4183601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).