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

C26H27IN2O7S — CID 3992798

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

tert-butyl 2-[5-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 3992798) has the molecular formula C26H27IN2O7S and a molecular weight of 638.48 g/mol. Its IUPAC name is tert-butyl 2-[5-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 3992798
• Molecular Formula: C26H27IN2O7S
• Molecular Weight: 638.48 g/mol
• Exact Mass: 638.06
• IUPAC Name: tert-butyl 2-[5-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]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(C)cc1
• InChI: InChI=1S/C26H27IN2O7S/c1-15-6-8-17(9-7-15)28-21(30)14-35-23-18(27)10-16(11-19(23)34-5)12-20-24(32)29(25(33)37-20)13-22(31)36-26(2,3)4/h6-12H,13-14H2,1-5H3,(H,28,30)
• InChIKey: CPBHLFOQEBOORA-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.48
LogP ≤ 5	5.00
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-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[5-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 3992798) is tert-butyl 2-[5-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for tert-butyl 2-[5-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]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(C)cc1.

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

The InChIKey is CPBHLFOQEBOORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27IN2O7S/c1-15-6-8-17(9-7-15)28-21(30)14-35-23-18(27)10-16(11-19(23)34-5)12-20-24(32)29(25(33)37-20)13-22(31)36-26(2,3)4/h6-12H,13-14H2,1-5H3,(H,28,30).

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

tert-butyl 2-[5-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 638.48 g/mol, XLogP of 5.00, 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-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 3992798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).