[4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-2-sulfonate

C26H17BrN2O4S2 — CID 137021131

About [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-2-sulfonate

[4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-2-sulfonate (PubChem CID 137021131) has the molecular formula C26H17BrN2O4S2 and a molecular weight of 565.47 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-2-sulfonate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-2-sulfonate
• PubChem CID: 137021131
• Molecular Formula: C26H17BrN2O4S2
• Molecular Weight: 565.47 g/mol
• Exact Mass: 563.98
• IUPAC Name: [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-2-sulfonate
• SMILES: O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C26H17BrN2O4S2/c27-20-8-10-21(11-9-20)28-26-29-25(30)24(34-26)15-17-5-12-22(13-6-17)33-35(31,32)23-14-7-18-3-1-2-4-19(18)16-23/h1-16H,(H,28,29,30)/b24-15-
• InChIKey: KGUZVJVDZVFWOP-IWIPYMOSSA-N
• XLogP: 6.26
• TPSA: 84.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.47
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-2-sulfonate?

The IUPAC name of [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-2-sulfonate (CID 137021131) is [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-2-sulfonate.

What is the SMILES notation for [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-2-sulfonate?

The canonical SMILES for [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-2-sulfonate is O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1.

What is the InChIKey of [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-2-sulfonate?

The InChIKey is KGUZVJVDZVFWOP-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H17BrN2O4S2/c27-20-8-10-21(11-9-20)28-26-29-25(30)24(34-26)15-17-5-12-22(13-6-17)33-35(31,32)23-14-7-18-3-1-2-4-19(18)16-23/h1-16H,(H,28,29,30)/b24-15-.

What are the key properties of [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-2-sulfonate?

[4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-2-sulfonate has a molecular weight of 565.47 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-2-sulfonate is sourced from PubChem (CID 137021131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).