[4-[(Z)-[(Z)-[(5R)-5-(2-anilino-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate

C26H23IN4O6S2 — CID 136829460

About [4-[(Z)-[(Z)-[(5R)-5-(2-anilino-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate

[4-[(Z)-[(Z)-[(5R)-5-(2-anilino-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 136829460) has the molecular formula C26H23IN4O6S2 and a molecular weight of 678.53 g/mol. Its IUPAC name is [4-[(Z)-[(Z)-[(5R)-5-(2-anilino-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(Z)-[(Z)-[(5R)-5-(2-anilino-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate
• PubChem CID: 136829460
• Molecular Formula: C26H23IN4O6S2
• Molecular Weight: 678.53 g/mol
• Exact Mass: 678.01
• IUPAC Name: [4-[(Z)-[(Z)-[(5R)-5-(2-anilino-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate
• SMILES: COc1cc(/C=N\N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C26H23IN4O6S2/c1-16-8-10-19(11-9-16)39(34,35)37-24-20(27)12-17(13-21(24)36-2)15-28-31-26-30-25(33)22(38-26)14-23(32)29-18-6-4-3-5-7-18/h3-13,15,22H,14H2,1-2H3,(H,29,32)(H,30,31,33)/b28-15-/t22-/m1/s1
• InChIKey: SLTDHJRRYQHODF-HSMHNTNPSA-N
• XLogP: 4.33
• TPSA: 135.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.53
LogP ≤ 5	4.33
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 [4-[(Z)-[(Z)-[(5R)-5-(2-anilino-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate?

The IUPAC name of [4-[(Z)-[(Z)-[(5R)-5-(2-anilino-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate (CID 136829460) is [4-[(Z)-[(Z)-[(5R)-5-(2-anilino-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [4-[(Z)-[(Z)-[(5R)-5-(2-anilino-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate?

The canonical SMILES for [4-[(Z)-[(Z)-[(5R)-5-(2-anilino-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate is COc1cc(/C=N\N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of [4-[(Z)-[(Z)-[(5R)-5-(2-anilino-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate?

The InChIKey is SLTDHJRRYQHODF-HSMHNTNPSA-N. The full InChI is InChI=1S/C26H23IN4O6S2/c1-16-8-10-19(11-9-16)39(34,35)37-24-20(27)12-17(13-21(24)36-2)15-28-31-26-30-25(33)22(38-26)14-23(32)29-18-6-4-3-5-7-18/h3-13,15,22H,14H2,1-2H3,(H,29,32)(H,30,31,33)/b28-15-/t22-/m1/s1.

What are the key properties of [4-[(Z)-[(Z)-[(5R)-5-(2-anilino-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate?

[4-[(Z)-[(Z)-[(5R)-5-(2-anilino-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 678.53 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[(Z)-[(5R)-5-(2-anilino-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 136829460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).