[4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate

C23H16BrN3O7S2 — CID 137043962

About [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate

[4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 137043962) has the molecular formula C23H16BrN3O7S2 and a molecular weight of 590.43 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
• PubChem CID: 137043962
• Molecular Formula: C23H16BrN3O7S2
• Molecular Weight: 590.43 g/mol
• Exact Mass: 588.96
• IUPAC Name: [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
• SMILES: COc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)ccc3OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)S2)cc1
• InChI: InChI=1S/C23H16BrN3O7S2/c1-33-18-7-3-16(4-8-18)25-23-26-22(28)21(35-23)13-14-12-15(24)2-11-20(14)34-36(31,32)19-9-5-17(6-10-19)27(29)30/h2-13H,1H3,(H,25,26,28)/b21-13-
• InChIKey: UOVHTRSTVNFKPC-BKUYFWCQSA-N
• XLogP: 5.03
• TPSA: 137.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.43
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?

The IUPAC name of [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate (CID 137043962) is [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate.

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

The canonical SMILES for [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate is COc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)ccc3OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)S2)cc1.

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

The InChIKey is UOVHTRSTVNFKPC-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H16BrN3O7S2/c1-33-18-7-3-16(4-8-18)25-23-26-22(28)21(35-23)13-14-12-15(24)2-11-20(14)34-36(31,32)19-9-5-17(6-10-19)27(29)30/h2-13H,1H3,(H,25,26,28)/b21-13-.

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

[4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 590.43 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 137043962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).