2-[(2Z,5S)-2-[(Z)-[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C21H20IN3O7S2 — CID 136829451

About 2-[(2Z,5S)-2-[(Z)-[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z,5S)-2-[(Z)-[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 136829451) has the molecular formula C21H20IN3O7S2 and a molecular weight of 617.44 g/mol. Its IUPAC name is 2-[(2Z,5S)-2-[(Z)-[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z,5S)-2-[(Z)-[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• PubChem CID: 136829451
• Molecular Formula: C21H20IN3O7S2
• Molecular Weight: 617.44 g/mol
• Exact Mass: 616.98
• IUPAC Name: 2-[(2Z,5S)-2-[(Z)-[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• SMILES: CCOc1cc(/C=N\N=C2\NC(=O)[C@H](CC(=O)O)S2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C21H20IN3O7S2/c1-3-31-16-9-13(11-23-25-21-24-20(28)17(33-21)10-18(26)27)8-15(22)19(16)32-34(29,30)14-6-4-12(2)5-7-14/h4-9,11,17H,3,10H2,1-2H3,(H,26,27)(H,24,25,28)/b23-11-/t17-/m0/s1
• InChIKey: MFAQBEXUTPKDNI-CMBCABCVSA-N
• XLogP: 3.16
• TPSA: 143.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.44
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5S)-2-[(Z)-[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The IUPAC name of 2-[(2Z,5S)-2-[(Z)-[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 136829451) is 2-[(2Z,5S)-2-[(Z)-[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

What is the SMILES notation for 2-[(2Z,5S)-2-[(Z)-[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The canonical SMILES for 2-[(2Z,5S)-2-[(Z)-[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCOc1cc(/C=N\N=C2\NC(=O)[C@H](CC(=O)O)S2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-[(2Z,5S)-2-[(Z)-[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The InChIKey is MFAQBEXUTPKDNI-CMBCABCVSA-N. The full InChI is InChI=1S/C21H20IN3O7S2/c1-3-31-16-9-13(11-23-25-21-24-20(28)17(33-21)10-18(26)27)8-15(22)19(16)32-34(29,30)14-6-4-12(2)5-7-14/h4-9,11,17H,3,10H2,1-2H3,(H,26,27)(H,24,25,28)/b23-11-/t17-/m0/s1.

What are the key properties of 2-[(2Z,5S)-2-[(Z)-[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

2-[(2Z,5S)-2-[(Z)-[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 617.44 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5S)-2-[(Z)-[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 136829451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).