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

C30H29N3O7S — CID 126172336

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

N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126172336) has the molecular formula C30H29N3O7S and a molecular weight of 575.64 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126172336
• Molecular Formula: C30H29N3O7S
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.17
• IUPAC Name: N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C30H29N3O7S/c1-4-39-23-11-9-21(10-12-23)31-27(34)17-33-29(36)26(41-30(33)37)16-20-8-13-24(25(15-20)38-3)40-18-28(35)32-22-7-5-6-19(2)14-22/h5-16H,4,17-18H2,1-3H3,(H,31,34)(H,32,35)/b26-16+
• InChIKey: BZIFICWCYDFQJA-WGOQTCKBSA-N
• XLogP: 5.09
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	5.09
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 N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126172336) is N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)c(OC)c3)C2=O)cc1.

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

The InChIKey is BZIFICWCYDFQJA-WGOQTCKBSA-N. The full InChI is InChI=1S/C30H29N3O7S/c1-4-39-23-11-9-21(10-12-23)31-27(34)17-33-29(36)26(41-30(33)37)16-20-8-13-24(25(15-20)38-3)40-18-28(35)32-22-7-5-6-19(2)14-22/h5-16H,4,17-18H2,1-3H3,(H,31,34)(H,32,35)/b26-16+.

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

N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 575.64 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126172336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).