(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

C23H28BrN3OS — CID 126217588

About (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 126217588) has the molecular formula C23H28BrN3OS and a molecular weight of 474.47 g/mol. Its IUPAC name is (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 126217588
• Molecular Formula: C23H28BrN3OS
• Molecular Weight: 474.47 g/mol
• Exact Mass: 473.11
• IUPAC Name: (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
• SMILES: Cc1cc(-n2c(C)cc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)c2C)ccc1Br
• InChI: InChI=1S/C23H28BrN3OS/c1-13(2)25-23-26(14(3)4)22(28)21(29-23)12-18-11-16(6)27(17(18)7)19-8-9-20(24)15(5)10-19/h8-14H,1-7H3/b21-12+,25-23-
• InChIKey: NPOFGHYPWWSXHD-CNAFYAFZSA-N
• XLogP: 6.25
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.47
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (CID 126217588) is (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is Cc1cc(-n2c(C)cc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)c2C)ccc1Br.

What is the InChIKey of (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The InChIKey is NPOFGHYPWWSXHD-CNAFYAFZSA-N. The full InChI is InChI=1S/C23H28BrN3OS/c1-13(2)25-23-26(14(3)4)22(28)21(29-23)12-18-11-16(6)27(17(18)7)19-8-9-20(24)15(5)10-19/h8-14H,1-7H3/b21-12+,25-23-.

What are the key properties of (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 474.47 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126217588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).