tert-butyl 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C25H24FIN2O7S — CID 3555424

About tert-butyl 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

tert-butyl 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 3555424) has the molecular formula C25H24FIN2O7S and a molecular weight of 642.44 g/mol. Its IUPAC name is tert-butyl 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 3555424
• Molecular Formula: C25H24FIN2O7S
• Molecular Weight: 642.44 g/mol
• Exact Mass: 642.03
• IUPAC Name: tert-butyl 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: COc1cc(C=C2SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C25H24FIN2O7S/c1-25(2,3)36-21(31)12-29-23(32)19(37-24(29)33)11-14-9-17(27)22(18(10-14)34-4)35-13-20(30)28-16-7-5-15(26)6-8-16/h5-11H,12-13H2,1-4H3,(H,28,30)
• InChIKey: JDKDPODOFCBCOT-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.44
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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 tert-butyl 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 3555424) is tert-butyl 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for tert-butyl 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COc1cc(C=C2SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1.

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

The InChIKey is JDKDPODOFCBCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FIN2O7S/c1-25(2,3)36-21(31)12-29-23(32)19(37-24(29)33)11-14-9-17(27)22(18(10-14)34-4)35-13-20(30)28-16-7-5-15(26)6-8-16/h5-11H,12-13H2,1-4H3,(H,28,30).

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

tert-butyl 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 642.44 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 3555424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).