(5Z)-3-(3-chlorophenyl)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C27H23Cl3N2O3S — CID 126281260

About (5Z)-3-(3-chlorophenyl)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(3-chlorophenyl)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126281260) has the molecular formula C27H23Cl3N2O3S and a molecular weight of 561.92 g/mol. Its IUPAC name is (5Z)-3-(3-chlorophenyl)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-(3-chlorophenyl)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126281260
• Molecular Formula: C27H23Cl3N2O3S
• Molecular Weight: 561.92 g/mol
• Exact Mass: 560.05
• IUPAC Name: (5Z)-3-(3-chlorophenyl)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCN(CC)c1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c(OCc2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C27H23Cl3N2O3S/c1-3-31(4-2)21-11-9-17(24(15-21)35-16-18-8-10-20(29)14-23(18)30)12-25-26(33)32(27(34)36-25)22-7-5-6-19(28)13-22/h5-15H,3-4,16H2,1-2H3/b25-12-
• InChIKey: YIHQIWHBRLSNAQ-ROTLSHHCSA-N
• XLogP: 8.31
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.92
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-chlorophenyl)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-(3-chlorophenyl)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126281260) is (5Z)-3-(3-chlorophenyl)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-(3-chlorophenyl)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-(3-chlorophenyl)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCN(CC)c1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c(OCc2ccc(Cl)cc2Cl)c1.

What is the InChIKey of (5Z)-3-(3-chlorophenyl)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is YIHQIWHBRLSNAQ-ROTLSHHCSA-N. The full InChI is InChI=1S/C27H23Cl3N2O3S/c1-3-31(4-2)21-11-9-17(24(15-21)35-16-18-8-10-20(29)14-23(18)30)12-25-26(33)32(27(34)36-25)22-7-5-6-19(28)13-22/h5-15H,3-4,16H2,1-2H3/b25-12-.

What are the key properties of (5Z)-3-(3-chlorophenyl)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-(3-chlorophenyl)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 561.92 g/mol, XLogP of 8.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-chlorophenyl)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126281260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).