butyl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C24H23Cl2NO6S — CID 126213733

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

butyl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126213733) has the molecular formula C24H23Cl2NO6S and a molecular weight of 524.42 g/mol. Its IUPAC name is butyl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: butyl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126213733
• Molecular Formula: C24H23Cl2NO6S
• Molecular Weight: 524.42 g/mol
• Exact Mass: 523.06
• IUPAC Name: butyl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCCCOC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2OCc2ccc(Cl)cc2Cl)C1=O
• InChI: InChI=1S/C24H23Cl2NO6S/c1-3-4-10-32-21(28)13-27-23(29)20(34-24(27)30)11-15-6-5-7-19(31-2)22(15)33-14-16-8-9-17(25)12-18(16)26/h5-9,11-12H,3-4,10,13-14H2,1-2H3/b20-11+
• InChIKey: VVEHKRUIGXCUBO-RGVLZGJSSA-N
• XLogP: 5.96
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 butyl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of butyl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126213733) is butyl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for butyl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCCCOC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2OCc2ccc(Cl)cc2Cl)C1=O.

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

The InChIKey is VVEHKRUIGXCUBO-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H23Cl2NO6S/c1-3-4-10-32-21(28)13-27-23(29)20(34-24(27)30)11-15-6-5-7-19(31-2)22(15)33-14-16-8-9-17(25)12-18(16)26/h5-9,11-12H,3-4,10,13-14H2,1-2H3/b20-11+.

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

butyl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 524.42 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126213733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).