N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C32H26ClIN2O6S — CID 126263691

About N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126263691) has the molecular formula C32H26ClIN2O6S and a molecular weight of 728.99 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126263691
• Molecular Formula: C32H26ClIN2O6S
• Molecular Weight: 728.99 g/mol
• Exact Mass: 728.02
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C32H26ClIN2O6S/c1-3-41-27-14-19(13-25(34)30(27)42-18-21-9-6-8-20-7-4-5-10-23(20)21)15-28-31(38)36(32(39)43-28)17-29(37)35-22-11-12-26(40-2)24(33)16-22/h4-16H,3,17-18H2,1-2H3,(H,35,37)/b28-15+
• InChIKey: SFYOMTCKSRABMC-RWPZCVJISA-N
• XLogP: 7.76
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.99
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126263691) is N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is SFYOMTCKSRABMC-RWPZCVJISA-N. The full InChI is InChI=1S/C32H26ClIN2O6S/c1-3-41-27-14-19(13-25(34)30(27)42-18-21-9-6-8-20-7-4-5-10-23(20)21)15-28-31(38)36(32(39)43-28)17-29(37)35-22-11-12-26(40-2)24(33)16-22/h4-16H,3,17-18H2,1-2H3,(H,35,37)/b28-15+.

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

N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 728.99 g/mol, XLogP of 7.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126263691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).