butyl 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C27H29BrN2O7S — CID 126208309

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

butyl 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126208309) has the molecular formula C27H29BrN2O7S and a molecular weight of 605.51 g/mol. Its IUPAC name is butyl 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: butyl 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126208309
• Molecular Formula: C27H29BrN2O7S
• Molecular Weight: 605.51 g/mol
• Exact Mass: 604.09
• IUPAC Name: butyl 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3cc(C)c(C)cc3Br)c(OC)c2)C1=O
• InChI: InChI=1S/C27H29BrN2O7S/c1-5-6-9-36-25(32)14-30-26(33)23(38-27(30)34)13-18-7-8-21(22(12-18)35-4)37-15-24(31)29-20-11-17(3)16(2)10-19(20)28/h7-8,10-13H,5-6,9,14-15H2,1-4H3,(H,29,31)/b23-13+
• InChIKey: ZIWDGUAQOOKYES-YDZHTSKRSA-N
• XLogP: 5.47
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.51
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of butyl 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126208309) is butyl 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for butyl 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3cc(C)c(C)cc3Br)c(OC)c2)C1=O.

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

The InChIKey is ZIWDGUAQOOKYES-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H29BrN2O7S/c1-5-6-9-36-25(32)14-30-26(33)23(38-27(30)34)13-18-7-8-21(22(12-18)35-4)37-15-24(31)29-20-11-17(3)16(2)10-19(20)28/h7-8,10-13H,5-6,9,14-15H2,1-4H3,(H,29,31)/b23-13+.

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

butyl 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 605.51 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126208309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).