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

C28H26BrClN2O2S — CID 126098179

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

(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one (PubChem CID 126098179) has the molecular formula C28H26BrClN2O2S and a molecular weight of 569.95 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
• PubChem CID: 126098179
• Molecular Formula: C28H26BrClN2O2S
• Molecular Weight: 569.95 g/mol
• Exact Mass: 568.06
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(COc2ccc(/C=C3\S/C(=N/c4ccc(Cl)cc4)N(CC(C)C)C3=O)cc2Br)cc1
• InChI: InChI=1S/C28H26BrClN2O2S/c1-18(2)16-32-27(33)26(35-28(32)31-23-11-9-22(30)10-12-23)15-21-8-13-25(24(29)14-21)34-17-20-6-4-19(3)5-7-20/h4-15,18H,16-17H2,1-3H3/b26-15-,31-28+
• InChIKey: SCOWYLVNRLSQAE-DJXGJGHRSA-N
• XLogP: 8.25
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.95
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
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 (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one (CID 126098179) is (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one is Cc1ccc(COc2ccc(/C=C3\S/C(=N/c4ccc(Cl)cc4)N(CC(C)C)C3=O)cc2Br)cc1.

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

The InChIKey is SCOWYLVNRLSQAE-DJXGJGHRSA-N. The full InChI is InChI=1S/C28H26BrClN2O2S/c1-18(2)16-32-27(33)26(35-28(32)31-23-11-9-22(30)10-12-23)15-21-8-13-25(24(29)14-21)34-17-20-6-4-19(3)5-7-20/h4-15,18H,16-17H2,1-3H3/b26-15-,31-28+.

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

(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one has a molecular weight of 569.95 g/mol, XLogP of 8.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 126098179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).