propan-2-yl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C26H28Cl2N2O5S — CID 124642677

About propan-2-yl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 124642677) has the molecular formula C26H28Cl2N2O5S and a molecular weight of 551.49 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 124642677
• Molecular Formula: C26H28Cl2N2O5S
• Molecular Weight: 551.49 g/mol
• Exact Mass: 550.11
• IUPAC Name: propan-2-yl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(OCc2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C26H28Cl2N2O5S/c1-5-29(6-2)20-10-8-17(22(13-20)34-15-18-7-9-19(27)12-21(18)28)11-23-25(32)30(26(33)36-23)14-24(31)35-16(3)4/h7-13,16H,5-6,14-15H2,1-4H3/b23-11+
• InChIKey: WLRHXDVIIYOFAS-FOKLQQMPSA-N
• XLogP: 6.41
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.49
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 propan-2-yl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of propan-2-yl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 124642677) is propan-2-yl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for propan-2-yl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for propan-2-yl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(OCc2ccc(Cl)cc2Cl)c1.

What is the InChIKey of propan-2-yl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is WLRHXDVIIYOFAS-FOKLQQMPSA-N. The full InChI is InChI=1S/C26H28Cl2N2O5S/c1-5-29(6-2)20-10-8-17(22(13-20)34-15-18-7-9-19(27)12-21(18)28)11-23-25(32)30(26(33)36-23)14-24(31)35-16(3)4/h7-13,16H,5-6,14-15H2,1-4H3/b23-11+.

What are the key properties of propan-2-yl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

propan-2-yl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 551.49 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 124642677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).