N-[4-methoxy-3-[(5E)-4-oxo-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]phenyl]acetamide

C28H28N2O6S — CID 5470247

About N-[4-methoxy-3-[(5E)-4-oxo-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]phenyl]acetamide

N-[4-methoxy-3-[(5E)-4-oxo-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]phenyl]acetamide (PubChem CID 5470247) has the molecular formula C28H28N2O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[4-methoxy-3-[(5E)-4-oxo-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-methoxy-3-[(5E)-4-oxo-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]phenyl]acetamide
• PubChem CID: 5470247
• Molecular Formula: C28H28N2O6S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.17
• IUPAC Name: N-[4-methoxy-3-[(5E)-4-oxo-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]phenyl]acetamide
• SMILES: COc1ccc(NC(C)=O)cc1N1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1c1ccccc1
• InChI: InChI=1S/C28H28N2O6S/c1-17(31)29-20-11-12-22(33-2)21(16-20)30-27(32)25(37-28(30)19-9-7-6-8-10-19)15-18-13-23(34-3)26(36-5)24(14-18)35-4/h6-16,28H,1-5H3,(H,29,31)/b25-15+
• InChIKey: NSYCIYJIRBAFIA-MFKUBSTISA-N
• XLogP: 5.50
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-[(5E)-4-oxo-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]phenyl]acetamide?

The IUPAC name of N-[4-methoxy-3-[(5E)-4-oxo-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]phenyl]acetamide (CID 5470247) is N-[4-methoxy-3-[(5E)-4-oxo-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]phenyl]acetamide.

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

The canonical SMILES for N-[4-methoxy-3-[(5E)-4-oxo-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]phenyl]acetamide is COc1ccc(NC(C)=O)cc1N1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1c1ccccc1.

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

The InChIKey is NSYCIYJIRBAFIA-MFKUBSTISA-N. The full InChI is InChI=1S/C28H28N2O6S/c1-17(31)29-20-11-12-22(33-2)21(16-20)30-27(32)25(37-28(30)19-9-7-6-8-10-19)15-18-13-23(34-3)26(36-5)24(14-18)35-4/h6-16,28H,1-5H3,(H,29,31)/b25-15+.

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

N-[4-methoxy-3-[(5E)-4-oxo-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]phenyl]acetamide has a molecular weight of 520.61 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-3-[(5E)-4-oxo-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]phenyl]acetamide is sourced from PubChem (CID 5470247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).