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

C23H21N7O6S2 — CID 4119349

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

N-[[4-(2,5-dimethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide (PubChem CID 4119349) has the molecular formula C23H21N7O6S2 and a molecular weight of 555.60 g/mol. Its IUPAC name is N-[[4-(2,5-dimethoxyphenyl)-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-dimethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
• PubChem CID: 4119349
• Molecular Formula: C23H21N7O6S2
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.10
• IUPAC Name: N-[[4-(2,5-dimethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
• SMILES: COc1ccc(OC)c(-n2c(CNC(=O)c3ccc([N+](=O)[O-])cc3)nnc2SCC(=O)Nc2nccs2)c1
• InChI: InChI=1S/C23H21N7O6S2/c1-35-16-7-8-18(36-2)17(11-16)29-19(12-25-21(32)14-3-5-15(6-4-14)30(33)34)27-28-23(29)38-13-20(31)26-22-24-9-10-37-22/h3-11H,12-13H2,1-2H3,(H,25,32)(H,24,26,31)
• InChIKey: JIWZAWBYFAKQAI-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 163.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-dimethoxyphenyl)-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-dimethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide (CID 4119349) is N-[[4-(2,5-dimethoxyphenyl)-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-dimethoxyphenyl)-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-dimethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide is COc1ccc(OC)c(-n2c(CNC(=O)c3ccc([N+](=O)[O-])cc3)nnc2SCC(=O)Nc2nccs2)c1.

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

The InChIKey is JIWZAWBYFAKQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O6S2/c1-35-16-7-8-18(36-2)17(11-16)29-19(12-25-21(32)14-3-5-15(6-4-14)30(33)34)27-28-23(29)38-13-20(31)26-22-24-9-10-37-22/h3-11H,12-13H2,1-2H3,(H,25,32)(H,24,26,31).

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

N-[[4-(2,5-dimethoxyphenyl)-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 555.60 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2,5-dimethoxyphenyl)-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 4119349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).