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

C25H19Br2ClN2O2S — CID 137129102

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

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137129102) has the molecular formula C25H19Br2ClN2O2S and a molecular weight of 606.77 g/mol. Its IUPAC name is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137129102
• Molecular Formula: C25H19Br2ClN2O2S
• Molecular Weight: 606.77 g/mol
• Exact Mass: 603.92
• IUPAC Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(COc2c(Br)cc(/C=C3/S/C(=N\c4cccc(Cl)c4C)NC3=O)cc2Br)cc1
• InChI: InChI=1S/C25H19Br2ClN2O2S/c1-14-6-8-16(9-7-14)13-32-23-18(26)10-17(11-19(23)27)12-22-24(31)30-25(33-22)29-21-5-3-4-20(28)15(21)2/h3-12H,13H2,1-2H3,(H,29,30,31)/b22-12+
• InChIKey: PIGZCBXACDDMEO-WSDLNYQXSA-N
• XLogP: 7.95
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	7.95
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)-2-(3-chloro-2-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137129102) is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is Cc1ccc(COc2c(Br)cc(/C=C3/S/C(=N\c4cccc(Cl)c4C)NC3=O)cc2Br)cc1.

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

The InChIKey is PIGZCBXACDDMEO-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H19Br2ClN2O2S/c1-14-6-8-16(9-7-14)13-32-23-18(26)10-17(11-19(23)27)12-22-24(31)30-25(33-22)29-21-5-3-4-20(28)15(21)2/h3-12H,13H2,1-2H3,(H,29,30,31)/b22-12+.

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

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 606.77 g/mol, XLogP of 7.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137129102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).