(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

C24H17BrCl2N2O2S — CID 137136436

About (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137136436) has the molecular formula C24H17BrCl2N2O2S and a molecular weight of 548.29 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137136436
• Molecular Formula: C24H17BrCl2N2O2S
• Molecular Weight: 548.29 g/mol
• Exact Mass: 545.96
• IUPAC Name: (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(Br)c2)S1
• InChI: InChI=1S/C24H17BrCl2N2O2S/c1-14-18(26)7-4-8-20(14)28-24-29-23(30)22(32-24)12-15-9-10-21(17(25)11-15)31-13-16-5-2-3-6-19(16)27/h2-12H,13H2,1H3,(H,28,29,30)/b22-12+
• InChIKey: NHJZHNCRHIARRI-WSDLNYQXSA-N
• XLogP: 7.53
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.29
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137136436) is (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(Br)c2)S1.

What is the InChIKey of (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is NHJZHNCRHIARRI-WSDLNYQXSA-N. The full InChI is InChI=1S/C24H17BrCl2N2O2S/c1-14-18(26)7-4-8-20(14)28-24-29-23(30)22(32-24)12-15-9-10-21(17(25)11-15)31-13-16-5-2-3-6-19(16)27/h2-12H,13H2,1H3,(H,28,29,30)/b22-12+.

What are the key properties of (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 548.29 g/mol, XLogP of 7.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137136436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).