5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one

C25H25N3OS — CID 135445025

About 5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one

5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135445025) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is 5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135445025
• Molecular Formula: C25H25N3OS
• Molecular Weight: 415.56 g/mol
• Exact Mass: 415.17
• IUPAC Name: 5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(-n2c(C)cc(C=C3S/C(=N\c4cc(C)cc(C)c4)NC3=O)c2C)cc1
• InChI: InChI=1S/C25H25N3OS/c1-15-6-8-22(9-7-15)28-18(4)13-20(19(28)5)14-23-24(29)27-25(30-23)26-21-11-16(2)10-17(3)12-21/h6-14H,1-5H3,(H,26,27,29)
• InChIKey: QBASJMPBROYZJY-UHFFFAOYSA-N
• XLogP: 5.91
• 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	415.56
LogP ≤ 5	5.91
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 5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 135445025) is 5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(-n2c(C)cc(C=C3S/C(=N\c4cc(C)cc(C)c4)NC3=O)c2C)cc1.

What is the InChIKey of 5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is QBASJMPBROYZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-15-6-8-22(9-7-15)28-18(4)13-20(19(28)5)14-23-24(29)27-25(30-23)26-21-11-16(2)10-17(3)12-21/h6-14H,1-5H3,(H,26,27,29).

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

5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 415.56 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135445025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).