2-[(5E)-5-[[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide

C29H26ClN3O7S — CID 126235993

About 2-[(5E)-5-[[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide

2-[(5E)-5-[[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 126235993) has the molecular formula C29H26ClN3O7S and a molecular weight of 596.06 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126235993
• Molecular Formula: C29H26ClN3O7S
• Molecular Weight: 596.06 g/mol
• Exact Mass: 595.12
• IUPAC Name: 2-[(5E)-5-[[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(OCC(=O)Nc4ccc(C)cc4)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C29H26ClN3O7S/c1-17-4-6-19(7-5-17)32-26(35)16-40-27-22(30)12-18(13-23(27)39-3)14-24-28(36)33(29(37)41-24)15-25(34)31-20-8-10-21(38-2)11-9-20/h4-14H,15-16H2,1-3H3,(H,31,34)(H,32,35)/b24-14+
• InChIKey: VDWPEJVHOOIMBI-ZVHZXABRSA-N
• XLogP: 5.36
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.06
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 126235993) is 2-[(5E)-5-[[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(OCC(=O)Nc4ccc(C)cc4)c(OC)c3)C2=O)cc1.

What is the InChIKey of 2-[(5E)-5-[[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?

The InChIKey is VDWPEJVHOOIMBI-ZVHZXABRSA-N. The full InChI is InChI=1S/C29H26ClN3O7S/c1-17-4-6-19(7-5-17)32-26(35)16-40-27-22(30)12-18(13-23(27)39-3)14-24-28(36)33(29(37)41-24)15-25(34)31-20-8-10-21(38-2)11-9-20/h4-14H,15-16H2,1-3H3,(H,31,34)(H,32,35)/b24-14+.

What are the key properties of 2-[(5E)-5-[[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?

2-[(5E)-5-[[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 596.06 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126235993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).