2-[(2Z,5R)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

C27H26N4O4S — CID 136859962

About 2-[(2Z,5R)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

2-[(2Z,5R)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (PubChem CID 136859962) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is 2-[(2Z,5R)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(2Z,5R)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
• PubChem CID: 136859962
• Molecular Formula: C27H26N4O4S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.17
• IUPAC Name: 2-[(2Z,5R)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
• SMILES: COc1cc(/C=N\N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C27H26N4O4S/c1-18-8-10-19(11-9-18)17-35-22-13-12-20(14-23(22)34-2)16-28-31-27-30-26(33)24(36-27)15-25(32)29-21-6-4-3-5-7-21/h3-14,16,24H,15,17H2,1-2H3,(H,29,32)(H,30,31,33)/b28-16-/t24-/m1/s1
• InChIKey: JMHMWHSTUBEWQF-OPJDEBTLSA-N
• XLogP: 4.53
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
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 2-[(2Z,5R)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The IUPAC name of 2-[(2Z,5R)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (CID 136859962) is 2-[(2Z,5R)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[(2Z,5R)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The canonical SMILES for 2-[(2Z,5R)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is COc1cc(/C=N\N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)ccc1OCc1ccc(C)cc1.

What is the InChIKey of 2-[(2Z,5R)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The InChIKey is JMHMWHSTUBEWQF-OPJDEBTLSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-18-8-10-19(11-9-18)17-35-22-13-12-20(14-23(22)34-2)16-28-31-27-30-26(33)24(36-27)15-25(32)29-21-6-4-3-5-7-21/h3-14,16,24H,15,17H2,1-2H3,(H,29,32)(H,30,31,33)/b28-16-/t24-/m1/s1.

What are the key properties of 2-[(2Z,5R)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

2-[(2Z,5R)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide has a molecular weight of 502.60 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5R)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is sourced from PubChem (CID 136859962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).