[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate

C27H15Cl3FN3O3S — CID 23880378

About [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate (PubChem CID 23880378) has the molecular formula C27H15Cl3FN3O3S and a molecular weight of 586.86 g/mol. Its IUPAC name is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
• PubChem CID: 23880378
• Molecular Formula: C27H15Cl3FN3O3S
• Molecular Weight: 586.86 g/mol
• Exact Mass: 584.99
• IUPAC Name: [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
• SMILES: O=C(COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12)Nc1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C27H15Cl3FN3O3S/c28-19-10-9-17(24(29)25(19)30)21-11-18(16-3-1-2-4-20(16)32-21)26(36)37-12-23(35)34-27-33-22(13-38-27)14-5-7-15(31)8-6-14/h1-11,13H,12H2,(H,33,34,35)
• InChIKey: WLUXEFLARHJTLP-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.86
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate?

The IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate (CID 23880378) is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate.

What is the SMILES notation for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate?

The canonical SMILES for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12)Nc1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate?

The InChIKey is WLUXEFLARHJTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15Cl3FN3O3S/c28-19-10-9-17(24(29)25(19)30)21-11-18(16-3-1-2-4-20(16)32-21)26(36)37-12-23(35)34-27-33-22(13-38-27)14-5-7-15(31)8-6-14/h1-11,13H,12H2,(H,33,34,35).

What are the key properties of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate?

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate has a molecular weight of 586.86 g/mol, XLogP of 7.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 23880378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).