[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate

C23H21F3N4O5S — CID 3249937

About [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate

[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate (PubChem CID 3249937) has the molecular formula C23H21F3N4O5S and a molecular weight of 522.51 g/mol. Its IUPAC name is [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate.

Molecular Properties

• Compound Name: [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
• PubChem CID: 3249937
• Molecular Formula: C23H21F3N4O5S
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.12
• IUPAC Name: [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
• SMILES: Cc1ccc(-c2csc(NC(=O)COC(=O)C(C)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n2)cc1C
• InChI: InChI=1S/C23H21F3N4O5S/c1-12-4-5-15(8-13(12)2)18-11-36-22(28-18)29-20(31)10-35-21(32)14(3)27-17-7-6-16(23(24,25)26)9-19(17)30(33)34/h4-9,11,14,27H,10H2,1-3H3,(H,28,29,31)
• InChIKey: SOSQVIIUMFHAHF-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 123.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
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-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?

The IUPAC name of [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate (CID 3249937) is [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate.

What is the SMILES notation for [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?

The canonical SMILES for [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate is Cc1ccc(-c2csc(NC(=O)COC(=O)C(C)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n2)cc1C.

What is the InChIKey of [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?

The InChIKey is SOSQVIIUMFHAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O5S/c1-12-4-5-15(8-13(12)2)18-11-36-22(28-18)29-20(31)10-35-21(32)14(3)27-17-7-6-16(23(24,25)26)9-19(17)30(33)34/h4-9,11,14,27H,10H2,1-3H3,(H,28,29,31).

What are the key properties of [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?

[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate has a molecular weight of 522.51 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 3249937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).