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

C25H24ClN3O2S — CID 137021043

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

(5Z)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137021043) has the molecular formula C25H24ClN3O2S and a molecular weight of 466.01 g/mol. Its IUPAC name is (5Z)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137021043
• Molecular Formula: C25H24ClN3O2S
• Molecular Weight: 466.01 g/mol
• Exact Mass: 465.13
• IUPAC Name: (5Z)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4cc(Cl)ccc4OC)c3C)S2)cc1
• InChI: InChI=1S/C25H24ClN3O2S/c1-5-17-6-9-20(10-7-17)27-25-28-24(30)23(32-25)13-18-12-15(2)29(16(18)3)21-14-19(26)8-11-22(21)31-4/h6-14H,5H2,1-4H3,(H,27,28,30)/b23-13-
• InChIKey: AELRFRNJJGBANQ-QRVIBDJDSA-N
• XLogP: 6.21
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.01
LogP ≤ 5	6.21
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-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (CID 137021043) is (5Z)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4cc(Cl)ccc4OC)c3C)S2)cc1.

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

The InChIKey is AELRFRNJJGBANQ-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H24ClN3O2S/c1-5-17-6-9-20(10-7-17)27-25-28-24(30)23(32-25)13-18-12-15(2)29(16(18)3)21-14-19(26)8-11-22(21)31-4/h6-14H,5H2,1-4H3,(H,27,28,30)/b23-13-.

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

(5Z)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 466.01 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137021043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).