N-[[4-ethyl-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide

C24H23N7O4S2 — CID 126167240

About N-[[4-ethyl-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide

N-[[4-ethyl-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (PubChem CID 126167240) has the molecular formula C24H23N7O4S2 and a molecular weight of 537.63 g/mol. Its IUPAC name is N-[[4-ethyl-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[[4-ethyl-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
• PubChem CID: 126167240
• Molecular Formula: C24H23N7O4S2
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.13
• IUPAC Name: N-[[4-ethyl-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
• SMILES: CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1=S
• InChI: InChI=1S/C24H23N7O4S2/c1-3-29-20(12-25-22(33)18-10-5-4-7-15(18)2)28-30(24(29)36)13-21(32)27-23-26-19(14-37-23)16-8-6-9-17(11-16)31(34)35/h4-11,14H,3,12-13H2,1-2H3,(H,25,33)(H,26,27,32)
• InChIKey: RQFHXSUYHSMDMG-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 136.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	4.34
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?

The IUPAC name of N-[[4-ethyl-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (CID 126167240) is N-[[4-ethyl-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.

What is the SMILES notation for N-[[4-ethyl-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?

The canonical SMILES for N-[[4-ethyl-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1=S.

What is the InChIKey of N-[[4-ethyl-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?

The InChIKey is RQFHXSUYHSMDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O4S2/c1-3-29-20(12-25-22(33)18-10-5-4-7-15(18)2)28-30(24(29)36)13-21(32)27-23-26-19(14-37-23)16-8-6-9-17(11-16)31(34)35/h4-11,14H,3,12-13H2,1-2H3,(H,25,33)(H,26,27,32).

What are the key properties of N-[[4-ethyl-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?

N-[[4-ethyl-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide has a molecular weight of 537.63 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-ethyl-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 126167240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).