[2-methyl-6-[(Z)-[(Z)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate

C18H16IN3O4S2 — CID 136911787

About [2-methyl-6-[(Z)-[(Z)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate

[2-methyl-6-[(Z)-[(Z)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate (PubChem CID 136911787) has the molecular formula C18H16IN3O4S2 and a molecular weight of 529.38 g/mol. Its IUPAC name is [2-methyl-6-[(Z)-[(Z)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate.

Molecular Properties

• Compound Name: [2-methyl-6-[(Z)-[(Z)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate
• PubChem CID: 136911787
• Molecular Formula: C18H16IN3O4S2
• Molecular Weight: 529.38 g/mol
• Exact Mass: 528.96
• IUPAC Name: [2-methyl-6-[(Z)-[(Z)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate
• SMILES: Cc1cccc(/C=N\N=C2\NC(=O)[C@@H](C)S2)c1OS(=O)(=O)c1ccc(I)cc1
• InChI: InChI=1S/C18H16IN3O4S2/c1-11-4-3-5-13(10-20-22-18-21-17(23)12(2)27-18)16(11)26-28(24,25)15-8-6-14(19)7-9-15/h3-10,12H,1-2H3,(H,21,22,23)/b20-10-/t12-/m1/s1
• InChIKey: XCAAKUQDUQALHO-SVKBEJCWSA-N
• XLogP: 3.31
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.38
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-[(Z)-[(Z)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate?

The IUPAC name of [2-methyl-6-[(Z)-[(Z)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate (CID 136911787) is [2-methyl-6-[(Z)-[(Z)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate.

What is the SMILES notation for [2-methyl-6-[(Z)-[(Z)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate?

The canonical SMILES for [2-methyl-6-[(Z)-[(Z)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate is Cc1cccc(/C=N\N=C2\NC(=O)[C@@H](C)S2)c1OS(=O)(=O)c1ccc(I)cc1.

What is the InChIKey of [2-methyl-6-[(Z)-[(Z)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate?

The InChIKey is XCAAKUQDUQALHO-SVKBEJCWSA-N. The full InChI is InChI=1S/C18H16IN3O4S2/c1-11-4-3-5-13(10-20-22-18-21-17(23)12(2)27-18)16(11)26-28(24,25)15-8-6-14(19)7-9-15/h3-10,12H,1-2H3,(H,21,22,23)/b20-10-/t12-/m1/s1.

What are the key properties of [2-methyl-6-[(Z)-[(Z)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate?

[2-methyl-6-[(Z)-[(Z)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate has a molecular weight of 529.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-6-[(Z)-[(Z)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate is sourced from PubChem (CID 136911787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).