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

C27H25IN4O4S — CID 136829466

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

2-[(2Z,5R)-2-[(Z)-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (PubChem CID 136829466) has the molecular formula C27H25IN4O4S and a molecular weight of 628.49 g/mol. Its IUPAC name is 2-[(2Z,5R)-2-[(Z)-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(2Z,5R)-2-[(Z)-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
• PubChem CID: 136829466
• Molecular Formula: C27H25IN4O4S
• Molecular Weight: 628.49 g/mol
• Exact Mass: 628.06
• IUPAC Name: 2-[(2Z,5R)-2-[(Z)-[3-iodo-5-methoxy-4-[(2-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)cc(I)c1OCc1ccccc1C
• InChI: InChI=1S/C27H25IN4O4S/c1-17-8-6-7-9-19(17)16-36-25-21(28)12-18(13-22(25)35-2)15-29-32-27-31-26(34)23(37-27)14-24(33)30-20-10-4-3-5-11-20/h3-13,15,23H,14,16H2,1-2H3,(H,30,33)(H,31,32,34)/b29-15-/t23-/m1/s1
• InChIKey: FXRSRBNMRCROHA-KGLTWBCMSA-N
• XLogP: 5.14
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.49
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The IUPAC name of 2-[(2Z,5R)-2-[(Z)-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (CID 136829466) is 2-[(2Z,5R)-2-[(Z)-[3-iodo-5-methoxy-4-[(2-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-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The canonical SMILES for 2-[(2Z,5R)-2-[(Z)-[3-iodo-5-methoxy-4-[(2-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)cc(I)c1OCc1ccccc1C.

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

The InChIKey is FXRSRBNMRCROHA-KGLTWBCMSA-N. The full InChI is InChI=1S/C27H25IN4O4S/c1-17-8-6-7-9-19(17)16-36-25-21(28)12-18(13-22(25)35-2)15-29-32-27-31-26(34)23(37-27)14-24(33)30-20-10-4-3-5-11-20/h3-13,15,23H,14,16H2,1-2H3,(H,30,33)(H,31,32,34)/b29-15-/t23-/m1/s1.

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

2-[(2Z,5R)-2-[(Z)-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide has a molecular weight of 628.49 g/mol, XLogP of 5.14, 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-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is sourced from PubChem (CID 136829466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).