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

C22H18ClN7O4S2 — CID 4155830

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

N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide (PubChem CID 4155830) has the molecular formula C22H18ClN7O4S2 and a molecular weight of 544.02 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide
• PubChem CID: 4155830
• Molecular Formula: C22H18ClN7O4S2
• Molecular Weight: 544.02 g/mol
• Exact Mass: 543.06
• IUPAC Name: N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide
• SMILES: Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2cccc(Cl)c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H18ClN7O4S2/c1-13-5-6-14(9-17(13)30(33)34)20(32)25-11-18-27-28-22(29(18)16-4-2-3-15(23)10-16)36-12-19(31)26-21-24-7-8-35-21/h2-10H,11-12H2,1H3,(H,25,32)(H,24,26,31)
• InChIKey: IEIKBUMTGZUYLX-UHFFFAOYSA-N
• XLogP: 4.25
• 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	544.02
LogP ≤ 5	4.25
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-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide?

The IUPAC name of N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide (CID 4155830) is N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide.

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

The canonical SMILES for N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2cccc(Cl)c2)cc1[N+](=O)[O-].

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

The InChIKey is IEIKBUMTGZUYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O4S2/c1-13-5-6-14(9-17(13)30(33)34)20(32)25-11-18-27-28-22(29(18)16-4-2-3-15(23)10-16)36-12-19(31)26-21-24-7-8-35-21/h2-10H,11-12H2,1H3,(H,25,32)(H,24,26,31).

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

N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide has a molecular weight of 544.02 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 4155830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).