[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

C20H14F3N3O5S2 — CID 2637550

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (PubChem CID 2637550) has the molecular formula C20H14F3N3O5S2 and a molecular weight of 497.48 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.

Molecular Properties

• Compound Name: [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
• PubChem CID: 2637550
• Molecular Formula: C20H14F3N3O5S2
• Molecular Weight: 497.48 g/mol
• Exact Mass: 497.03
• IUPAC Name: [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
• SMILES: Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)n1
• InChI: InChI=1S/C20H14F3N3O5S2/c1-11-10-32-19(24-11)33-16-7-6-12(26(29)30)8-13(16)18(28)31-9-17(27)25-15-5-3-2-4-14(15)20(21,22)23/h2-8,10H,9H2,1H3,(H,25,27)
• InChIKey: MNGPTAXCUFXTBJ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 111.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.48
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-(trifluoromethyl)anilino]ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?

The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (CID 2637550) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.

What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?

The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)n1.

What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?

The InChIKey is MNGPTAXCUFXTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O5S2/c1-11-10-32-19(24-11)33-16-7-6-12(26(29)30)8-13(16)18(28)31-9-17(27)25-15-5-3-2-4-14(15)20(21,22)23/h2-8,10H,9H2,1H3,(H,25,27).

What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate has a molecular weight of 497.48 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is sourced from PubChem (CID 2637550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).