(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C28H31Cl2N3O4S — CID 124642837

About (5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 124642837) has the molecular formula C28H31Cl2N3O4S and a molecular weight of 576.55 g/mol. Its IUPAC name is (5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 124642837
• Molecular Formula: C28H31Cl2N3O4S
• Molecular Weight: 576.55 g/mol
• Exact Mass: 575.14
• IUPAC Name: (5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)c(OCc2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C28H31Cl2N3O4S/c1-3-31(4-2)22-11-9-19(24(16-22)37-18-20-8-10-21(29)15-23(20)30)14-25-27(35)33(28(36)38-25)17-26(34)32-12-6-5-7-13-32/h8-11,14-16H,3-7,12-13,17-18H2,1-2H3/b25-14+
• InChIKey: SVEPMZFMJZEQOS-AFUMVMLFSA-N
• XLogP: 6.47
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 124642837) is (5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is CCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)c(OCc2ccc(Cl)cc2Cl)c1.

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

The InChIKey is SVEPMZFMJZEQOS-AFUMVMLFSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4S/c1-3-31(4-2)22-11-9-19(24(16-22)37-18-20-8-10-21(29)15-23(20)30)14-25-27(35)33(28(36)38-25)17-26(34)32-12-6-5-7-13-32/h8-11,14-16H,3-7,12-13,17-18H2,1-2H3/b25-14+.

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

(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 576.55 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124642837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).