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

C25H25N3O2S — CID 137044322

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

(5Z)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137044322) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is (5Z)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137044322
• Molecular Formula: C25H25N3O2S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.17
• IUPAC Name: (5Z)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4cccc(C)c4)c3C)S2)cc1
• InChI: InChI=1S/C25H25N3O2S/c1-5-30-22-11-9-20(10-12-22)26-25-27-24(29)23(31-25)15-19-14-17(3)28(18(19)4)21-8-6-7-16(2)13-21/h6-15H,5H2,1-4H3,(H,26,27,29)/b23-15-
• InChIKey: TZXQTASSGFRQSZ-HAHDFKILSA-N
• XLogP: 5.69
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	5.69
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)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137044322) is (5Z)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is CCOc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4cccc(C)c4)c3C)S2)cc1.

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

The InChIKey is TZXQTASSGFRQSZ-HAHDFKILSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-5-30-22-11-9-20(10-12-22)26-25-27-24(29)23(31-25)15-19-14-17(3)28(18(19)4)21-8-6-7-16(2)13-21/h6-15H,5H2,1-4H3,(H,26,27,29)/b23-15-.

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

(5Z)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 431.56 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137044322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).