[2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-2-oxoethyl] acetate

C24H23ClF3N3O4S — CID 20815321

About [2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-2-oxoethyl] acetate

[2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-2-oxoethyl] acetate (PubChem CID 20815321) has the molecular formula C24H23ClF3N3O4S and a molecular weight of 541.98 g/mol. Its IUPAC name is [2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-2-oxoethyl] acetate
• PubChem CID: 20815321
• Molecular Formula: C24H23ClF3N3O4S
• Molecular Weight: 541.98 g/mol
• Exact Mass: 541.10
• IUPAC Name: [2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1
• InChI: InChI=1S/C24H23ClF3N3O4S/c1-16(32)34-14-22(33)29-11-2-12-31-21(18-5-9-20(10-6-18)35-24(26,27)28)15-36-23(31)30-13-17-3-7-19(25)8-4-17/h3-10,15H,2,11-14H2,1H3,(H,29,33)/b30-23-
• InChIKey: AVBNJYYTDLOIBP-WMMMYUQOSA-N
• XLogP: 4.94
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.98
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-2-oxoethyl] acetate?

The IUPAC name of [2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-2-oxoethyl] acetate (CID 20815321) is [2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-2-oxoethyl] acetate?

The canonical SMILES for [2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-2-oxoethyl] acetate is CC(=O)OCC(=O)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1.

What is the InChIKey of [2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-2-oxoethyl] acetate?

The InChIKey is AVBNJYYTDLOIBP-WMMMYUQOSA-N. The full InChI is InChI=1S/C24H23ClF3N3O4S/c1-16(32)34-14-22(33)29-11-2-12-31-21(18-5-9-20(10-6-18)35-24(26,27)28)15-36-23(31)30-13-17-3-7-19(25)8-4-17/h3-10,15H,2,11-14H2,1H3,(H,29,33)/b30-23-.

What are the key properties of [2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-2-oxoethyl] acetate?

[2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-2-oxoethyl] acetate has a molecular weight of 541.98 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-2-oxoethyl] acetate is sourced from PubChem (CID 20815321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).