2-[[2-bromo-6-chloro-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

C25H17BrClN3O3S — CID 137080557

About 2-[[2-bromo-6-chloro-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2-bromo-6-chloro-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 137080557) has the molecular formula C25H17BrClN3O3S and a molecular weight of 554.85 g/mol. Its IUPAC name is 2-[[2-bromo-6-chloro-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-bromo-6-chloro-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 137080557
• Molecular Formula: C25H17BrClN3O3S
• Molecular Weight: 554.85 g/mol
• Exact Mass: 552.99
• IUPAC Name: 2-[[2-bromo-6-chloro-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: COc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(OCc4ccccc4C#N)c(Br)c3)S2)cc1
• InChI: InChI=1S/C25H17BrClN3O3S/c1-32-19-8-6-18(7-9-19)29-25-30-24(31)22(34-25)12-15-10-20(26)23(21(27)11-15)33-14-17-5-3-2-4-16(17)13-28/h2-12H,14H2,1H3,(H,29,30,31)/b22-12+
• InChIKey: SOYMPKQTLBYNPK-WSDLNYQXSA-N
• XLogP: 6.45
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.85
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-6-chloro-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2-bromo-6-chloro-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 137080557) is 2-[[2-bromo-6-chloro-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2-bromo-6-chloro-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2-bromo-6-chloro-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is COc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(OCc4ccccc4C#N)c(Br)c3)S2)cc1.

What is the InChIKey of 2-[[2-bromo-6-chloro-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The InChIKey is SOYMPKQTLBYNPK-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H17BrClN3O3S/c1-32-19-8-6-18(7-9-19)29-25-30-24(31)22(34-25)12-15-10-20(26)23(21(27)11-15)33-14-17-5-3-2-4-16(17)13-28/h2-12H,14H2,1H3,(H,29,30,31)/b22-12+.

What are the key properties of 2-[[2-bromo-6-chloro-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

2-[[2-bromo-6-chloro-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 554.85 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-bromo-6-chloro-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 137080557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).