(5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C29H19BrCl2N2O2S — CID 126086628

About (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126086628) has the molecular formula C29H19BrCl2N2O2S and a molecular weight of 610.36 g/mol. Its IUPAC name is (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 126086628
• Molecular Formula: C29H19BrCl2N2O2S
• Molecular Weight: 610.36 g/mol
• Exact Mass: 607.97
• IUPAC Name: (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cc(Cl)cc(Cl)c2OCc2ccc(Br)cc2)S/C(=N\c2ccccc2)N1c1ccccc1
• InChI: InChI=1S/C29H19BrCl2N2O2S/c30-21-13-11-19(12-14-21)18-36-27-20(15-22(31)17-25(27)32)16-26-28(35)34(24-9-5-2-6-10-24)29(37-26)33-23-7-3-1-4-8-23/h1-17H,18H2/b26-16+,33-29-
• InChIKey: MPNFICUVHGBJKV-ABSWCJABSA-N
• XLogP: 9.14
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.36
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 126086628) is (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is O=C1/C(=C\c2cc(Cl)cc(Cl)c2OCc2ccc(Br)cc2)S/C(=N\c2ccccc2)N1c1ccccc1.

What is the InChIKey of (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is MPNFICUVHGBJKV-ABSWCJABSA-N. The full InChI is InChI=1S/C29H19BrCl2N2O2S/c30-21-13-11-19(12-14-21)18-36-27-20(15-22(31)17-25(27)32)16-26-28(35)34(24-9-5-2-6-10-24)29(37-26)33-23-7-3-1-4-8-23/h1-17H,18H2/b26-16+,33-29-.

What are the key properties of (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 610.36 g/mol, XLogP of 9.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126086628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).