[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

C21H16N6O5S2 — CID 2371429

About [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 2371429) has the molecular formula C21H16N6O5S2 and a molecular weight of 496.53 g/mol. Its IUPAC name is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

• Compound Name: [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
• PubChem CID: 2371429
• Molecular Formula: C21H16N6O5S2
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.06
• IUPAC Name: [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
• SMILES: Cn1cnnc1Sc1ccc(C(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H16N6O5S2/c1-26-12-22-25-21(26)34-17-8-7-14(9-16(17)27(30)31)19(29)32-10-18(28)24-20-23-15(11-33-20)13-5-3-2-4-6-13/h2-9,11-12H,10H2,1H3,(H,23,24,28)
• InChIKey: GSUYIVKUAUIHTK-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 142.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?

The IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (CID 2371429) is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.

What is the SMILES notation for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?

The canonical SMILES for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is Cn1cnnc1Sc1ccc(C(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)cc1[N+](=O)[O-].

What is the InChIKey of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?

The InChIKey is GSUYIVKUAUIHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O5S2/c1-26-12-22-25-21(26)34-17-8-7-14(9-16(17)27(30)31)19(29)32-10-18(28)24-20-23-15(11-33-20)13-5-3-2-4-6-13/h2-9,11-12H,10H2,1H3,(H,23,24,28).

What are the key properties of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 496.53 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 2371429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).