2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide

C23H22F3N3O2S2 — CID 55504204

About 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide

2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide (PubChem CID 55504204) has the molecular formula C23H22F3N3O2S2 and a molecular weight of 493.58 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide.

Molecular Properties

• Compound Name: 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
• PubChem CID: 55504204
• Molecular Formula: C23H22F3N3O2S2
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.11
• IUPAC Name: 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
• SMILES: CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccccc1SCc1csc(C)n1
• InChI: InChI=1S/C23H22F3N3O2S2/c1-3-10-29(11-20(30)28-18-9-8-17(24)21(25)22(18)26)23(31)16-6-4-5-7-19(16)33-13-15-12-32-14(2)27-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,28,30)
• InChIKey: MEOGRWQBFPQHTD-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide?

The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide (CID 55504204) is 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide.

What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide?

The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide is CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccccc1SCc1csc(C)n1.

What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide?

The InChIKey is MEOGRWQBFPQHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2S2/c1-3-10-29(11-20(30)28-18-9-8-17(24)21(25)22(18)26)23(31)16-6-4-5-7-19(16)33-13-15-12-32-14(2)27-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,28,30).

What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide?

2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide has a molecular weight of 493.58 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide is sourced from PubChem (CID 55504204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).