ethyl 4-[[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C28H24Cl2FN3O4S — CID 98308138

About ethyl 4-[[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 4-[[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 98308138) has the molecular formula C28H24Cl2FN3O4S and a molecular weight of 588.49 g/mol. Its IUPAC name is ethyl 4-[[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 98308138
• Molecular Formula: C28H24Cl2FN3O4S
• Molecular Weight: 588.49 g/mol
• Exact Mass: 587.08
• IUPAC Name: ethyl 4-[[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)N2CCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H24Cl2FN3O4S/c1-2-38-27(37)18-5-9-22(10-6-18)33-28-34(12-11-17-3-7-21(31)8-4-17)26(36)24(39-28)16-25(35)32-23-14-19(29)13-20(30)15-23/h3-10,13-15,24H,2,11-12,16H2,1H3,(H,32,35)/b33-28-/t24-/m1/s1
• InChIKey: KJUCWHIMYFDYBP-YVASRGEISA-N
• XLogP: 6.51
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.49
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 4-[[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 98308138) is ethyl 4-[[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for ethyl 4-[[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for ethyl 4-[[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)N2CCc2ccc(F)cc2)cc1.

What is the InChIKey of ethyl 4-[[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is KJUCWHIMYFDYBP-YVASRGEISA-N. The full InChI is InChI=1S/C28H24Cl2FN3O4S/c1-2-38-27(37)18-5-9-22(10-6-18)33-28-34(12-11-17-3-7-21(31)8-4-17)26(36)24(39-28)16-25(35)32-23-14-19(29)13-20(30)15-23/h3-10,13-15,24H,2,11-12,16H2,1H3,(H,32,35)/b33-28-/t24-/m1/s1.

What are the key properties of ethyl 4-[[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

ethyl 4-[[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 588.49 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 98308138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).