[1-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]-1-oxopropan-2-yl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

C25H20ClF3N2O7S — CID 57205663

About [1-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]-1-oxopropan-2-yl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

[1-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]-1-oxopropan-2-yl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (PubChem CID 57205663) has the molecular formula C25H20ClF3N2O7S and a molecular weight of 584.96 g/mol. Its IUPAC name is [1-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]-1-oxopropan-2-yl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

Molecular Properties

• Compound Name: [1-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]-1-oxopropan-2-yl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
• PubChem CID: 57205663
• Molecular Formula: C25H20ClF3N2O7S
• Molecular Weight: 584.96 g/mol
• Exact Mass: 584.06
• IUPAC Name: [1-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]-1-oxopropan-2-yl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
• SMILES: C=S(=O)(NC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])c1ccc(C)cc1
• InChI: InChI=1S/C25H20ClF3N2O7S/c1-14-4-8-18(9-5-14)39(3,36)30-23(32)15(2)37-24(33)19-13-17(7-10-21(19)31(34)35)38-22-11-6-16(12-20(22)26)25(27,28)29/h4-13,15H,3H2,1-2H3,(H,30,32,36)
• InChIKey: AVEDZIFCJRKABT-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 124.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.96
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 [1-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]-1-oxopropan-2-yl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?

The IUPAC name of [1-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]-1-oxopropan-2-yl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CID 57205663) is [1-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]-1-oxopropan-2-yl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

What is the SMILES notation for [1-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]-1-oxopropan-2-yl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?

The canonical SMILES for [1-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]-1-oxopropan-2-yl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is C=S(=O)(NC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])c1ccc(C)cc1.

What is the InChIKey of [1-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]-1-oxopropan-2-yl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?

The InChIKey is AVEDZIFCJRKABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O7S/c1-14-4-8-18(9-5-14)39(3,36)30-23(32)15(2)37-24(33)19-13-17(7-10-21(19)31(34)35)38-22-11-6-16(12-20(22)26)25(27,28)29/h4-13,15H,3H2,1-2H3,(H,30,32,36).

What are the key properties of [1-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]-1-oxopropan-2-yl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?

[1-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]-1-oxopropan-2-yl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate has a molecular weight of 584.96 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]-1-oxopropan-2-yl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is sourced from PubChem (CID 57205663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).