(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one

C24H22BrN3OS — CID 137044524

About (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137044524) has the molecular formula C24H22BrN3OS and a molecular weight of 480.43 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137044524
• Molecular Formula: C24H22BrN3OS
• Molecular Weight: 480.43 g/mol
• Exact Mass: 479.07
• IUPAC Name: (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccc(Br)cc4)c3C)S2)c1C
• InChI: InChI=1S/C24H22BrN3OS/c1-14-6-5-7-21(16(14)3)26-24-27-23(29)22(30-24)13-18-12-15(2)28(17(18)4)20-10-8-19(25)9-11-20/h5-13H,1-4H3,(H,26,27,29)/b22-13-
• InChIKey: WIIOODHRWFLAJC-XKZIYDEJSA-N
• XLogP: 6.37
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.43
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
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 (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 137044524) is (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1cccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccc(Br)cc4)c3C)S2)c1C.

What is the InChIKey of (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is WIIOODHRWFLAJC-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H22BrN3OS/c1-14-6-5-7-21(16(14)3)26-24-27-23(29)22(30-24)13-18-12-15(2)28(17(18)4)20-10-8-19(25)9-11-20/h5-13H,1-4H3,(H,26,27,29)/b22-13-.

What are the key properties of (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 480.43 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137044524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).