butyl 2-[(5Z)-5-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C23H22N2O9S2 — CID 126199290

About butyl 2-[(5Z)-5-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

butyl 2-[(5Z)-5-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126199290) has the molecular formula C23H22N2O9S2 and a molecular weight of 534.57 g/mol. Its IUPAC name is butyl 2-[(5Z)-5-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: butyl 2-[(5Z)-5-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126199290
• Molecular Formula: C23H22N2O9S2
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.08
• IUPAC Name: butyl 2-[(5Z)-5-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)C1=O
• InChI: InChI=1S/C23H22N2O9S2/c1-3-4-11-33-21(26)14-24-22(27)20(35-23(24)28)12-16-6-8-17(9-7-16)34-36(31,32)18-10-5-15(2)19(13-18)25(29)30/h5-10,12-13H,3-4,11,14H2,1-2H3/b20-12-
• InChIKey: AXLJGIBWTNRIJI-NDENLUEZSA-N
• XLogP: 4.05
• TPSA: 150.19 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(5Z)-5-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of butyl 2-[(5Z)-5-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126199290) is butyl 2-[(5Z)-5-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for butyl 2-[(5Z)-5-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for butyl 2-[(5Z)-5-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)C1=O.

What is the InChIKey of butyl 2-[(5Z)-5-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is AXLJGIBWTNRIJI-NDENLUEZSA-N. The full InChI is InChI=1S/C23H22N2O9S2/c1-3-4-11-33-21(26)14-24-22(27)20(35-23(24)28)12-16-6-8-17(9-7-16)34-36(31,32)18-10-5-15(2)19(13-18)25(29)30/h5-10,12-13H,3-4,11,14H2,1-2H3/b20-12-.

What are the key properties of butyl 2-[(5Z)-5-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

butyl 2-[(5Z)-5-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 534.57 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(5Z)-5-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126199290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).