3-[4-(4-chlorophenoxy)phenyl]-5-[2-oxo-3-(propylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

C28H26ClF3N2O3S — CID 25073620

About 3-[4-(4-chlorophenoxy)phenyl]-5-[2-oxo-3-(propylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

3-[4-(4-chlorophenoxy)phenyl]-5-[2-oxo-3-(propylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 25073620) has the molecular formula C28H26ClF3N2O3S and a molecular weight of 563.04 g/mol. Its IUPAC name is 3-[4-(4-chlorophenoxy)phenyl]-5-[2-oxo-3-(propylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[4-(4-chlorophenoxy)phenyl]-5-[2-oxo-3-(propylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• PubChem CID: 25073620
• Molecular Formula: C28H26ClF3N2O3S
• Molecular Weight: 563.04 g/mol
• Exact Mass: 562.13
• IUPAC Name: 3-[4-(4-chlorophenoxy)phenyl]-5-[2-oxo-3-(propylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• SMILES: CCCNCC(=O)CC1SC(c2cccc(C(F)(F)F)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O
• InChI: InChI=1S/C28H26ClF3N2O3S/c1-2-14-33-17-22(35)16-25-26(36)34(27(38-25)18-4-3-5-19(15-18)28(30,31)32)21-8-12-24(13-9-21)37-23-10-6-20(29)7-11-23/h3-13,15,25,27,33H,2,14,16-17H2,1H3
• InChIKey: VWNIHODZQZLDSI-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.04
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenoxy)phenyl]-5-[2-oxo-3-(propylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The IUPAC name of 3-[4-(4-chlorophenoxy)phenyl]-5-[2-oxo-3-(propylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 25073620) is 3-[4-(4-chlorophenoxy)phenyl]-5-[2-oxo-3-(propylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-[4-(4-chlorophenoxy)phenyl]-5-[2-oxo-3-(propylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[4-(4-chlorophenoxy)phenyl]-5-[2-oxo-3-(propylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is CCCNCC(=O)CC1SC(c2cccc(C(F)(F)F)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O.

What is the InChIKey of 3-[4-(4-chlorophenoxy)phenyl]-5-[2-oxo-3-(propylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The InChIKey is VWNIHODZQZLDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N2O3S/c1-2-14-33-17-22(35)16-25-26(36)34(27(38-25)18-4-3-5-19(15-18)28(30,31)32)21-8-12-24(13-9-21)37-23-10-6-20(29)7-11-23/h3-13,15,25,27,33H,2,14,16-17H2,1H3.

What are the key properties of 3-[4-(4-chlorophenoxy)phenyl]-5-[2-oxo-3-(propylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

3-[4-(4-chlorophenoxy)phenyl]-5-[2-oxo-3-(propylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 563.04 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-chlorophenoxy)phenyl]-5-[2-oxo-3-(propylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 25073620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).