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

C22H16BrCl2N3OS — CID 136849028

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

(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 136849028) has the molecular formula C22H16BrCl2N3OS and a molecular weight of 521.27 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 136849028
• Molecular Formula: C22H16BrCl2N3OS
• Molecular Weight: 521.27 g/mol
• Exact Mass: 518.96
• IUPAC Name: (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=C2\S/C(=N\c3ccc(Cl)c(Cl)c3)NC2=O)c(C)n1-c1ccc(Br)cc1
• InChI: InChI=1S/C22H16BrCl2N3OS/c1-12-9-14(13(2)28(12)17-6-3-15(23)4-7-17)10-20-21(29)27-22(30-20)26-16-5-8-18(24)19(25)11-16/h3-11H,1-2H3,(H,26,27,29)/b20-10-
• InChIKey: UGKPHKMWWCDAFE-JMIUGGIZSA-N
• XLogP: 7.06
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.27
LogP ≤ 5	7.06
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-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 136849028) is (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one is Cc1cc(/C=C2\S/C(=N\c3ccc(Cl)c(Cl)c3)NC2=O)c(C)n1-c1ccc(Br)cc1.

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

The InChIKey is UGKPHKMWWCDAFE-JMIUGGIZSA-N. The full InChI is InChI=1S/C22H16BrCl2N3OS/c1-12-9-14(13(2)28(12)17-6-3-15(23)4-7-17)10-20-21(29)27-22(30-20)26-16-5-8-18(24)19(25)11-16/h3-11H,1-2H3,(H,26,27,29)/b20-10-.

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

(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 521.27 g/mol, XLogP of 7.06, 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-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 136849028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).