N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-3-(2-phenylethyl)-2-[(E)-(5-phenylfuran-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide

C31H28N4O4S — CID 18836515

About N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-3-(2-phenylethyl)-2-[(E)-(5-phenylfuran-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide

N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-3-(2-phenylethyl)-2-[(E)-(5-phenylfuran-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide (PubChem CID 18836515) has the molecular formula C31H28N4O4S and a molecular weight of 552.66 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-3-(2-phenylethyl)-2-[(E)-(5-phenylfuran-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-3-(2-phenylethyl)-2-[(E)-(5-phenylfuran-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 18836515
• Molecular Formula: C31H28N4O4S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.18
• IUPAC Name: N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-3-(2-phenylethyl)-2-[(E)-(5-phenylfuran-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
• SMILES: COc1ccc(NC(=O)CC2S/C(=N\N=C\c3ccc(-c4ccccc4)o3)N(CCc3ccccc3)C2=O)cc1
• InChI: InChI=1S/C31H28N4O4S/c1-38-25-14-12-24(13-15-25)33-29(36)20-28-30(37)35(19-18-22-8-4-2-5-9-22)31(40-28)34-32-21-26-16-17-27(39-26)23-10-6-3-7-11-23/h2-17,21,28H,18-20H2,1H3,(H,33,36)/b32-21+,34-31-
• InChIKey: RZBOQEVKULQGRC-OUUKXISXSA-N
• XLogP: 5.86
• TPSA: 96.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-3-(2-phenylethyl)-2-[(E)-(5-phenylfuran-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-3-(2-phenylethyl)-2-[(E)-(5-phenylfuran-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide (CID 18836515) is N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-3-(2-phenylethyl)-2-[(E)-(5-phenylfuran-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-3-(2-phenylethyl)-2-[(E)-(5-phenylfuran-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-3-(2-phenylethyl)-2-[(E)-(5-phenylfuran-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide is COc1ccc(NC(=O)CC2S/C(=N\N=C\c3ccc(-c4ccccc4)o3)N(CCc3ccccc3)C2=O)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-3-(2-phenylethyl)-2-[(E)-(5-phenylfuran-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is RZBOQEVKULQGRC-OUUKXISXSA-N. The full InChI is InChI=1S/C31H28N4O4S/c1-38-25-14-12-24(13-15-25)33-29(36)20-28-30(37)35(19-18-22-8-4-2-5-9-22)31(40-28)34-32-21-26-16-17-27(39-26)23-10-6-3-7-11-23/h2-17,21,28H,18-20H2,1H3,(H,33,36)/b32-21+,34-31-.

What are the key properties of N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-3-(2-phenylethyl)-2-[(E)-(5-phenylfuran-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?

N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-3-(2-phenylethyl)-2-[(E)-(5-phenylfuran-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 552.66 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-3-(2-phenylethyl)-2-[(E)-(5-phenylfuran-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 18836515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).