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

C25H24BrN3O2S — CID 137021050

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

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137021050) has the molecular formula C25H24BrN3O2S and a molecular weight of 510.46 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137021050
• Molecular Formula: C25H24BrN3O2S
• Molecular Weight: 510.46 g/mol
• Exact Mass: 509.08
• IUPAC Name: (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4cc(C)c(Br)c(C)c4)NC3=O)c2C)cc1
• InChI: InChI=1S/C25H24BrN3O2S/c1-14-10-19(11-15(2)23(14)26)27-25-28-24(30)22(32-25)13-18-12-16(3)29(17(18)4)20-6-8-21(31-5)9-7-20/h6-13H,1-5H3,(H,27,28,30)/b22-13-
• InChIKey: BALIAYLODKLZBM-XKZIYDEJSA-N
• XLogP: 6.37
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.46
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137021050) is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is COc1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4cc(C)c(Br)c(C)c4)NC3=O)c2C)cc1.

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

The InChIKey is BALIAYLODKLZBM-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H24BrN3O2S/c1-14-10-19(11-15(2)23(14)26)27-25-28-24(30)22(32-25)13-18-12-16(3)29(17(18)4)20-6-8-21(31-5)9-7-20/h6-13H,1-5H3,(H,27,28,30)/b22-13-.

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

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 510.46 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137021050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).