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

C25H24ClN3OS — CID 137020159

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

(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137020159) has the molecular formula C25H24ClN3OS and a molecular weight of 450.01 g/mol. Its IUPAC name is (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137020159
• Molecular Formula: C25H24ClN3OS
• Molecular Weight: 450.01 g/mol
• Exact Mass: 449.13
• IUPAC Name: (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCc1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4cccc(Cl)c4C)NC3=O)c2C)cc1
• InChI: InChI=1S/C25H24ClN3OS/c1-5-18-9-11-20(12-10-18)29-15(2)13-19(17(29)4)14-23-24(30)28-25(31-23)27-22-8-6-7-21(26)16(22)3/h6-14H,5H2,1-4H3,(H,27,28,30)/b23-14-
• InChIKey: SLQFXBIJSJUWRD-UCQKPKSFSA-N
• XLogP: 6.51
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.01
LogP ≤ 5	6.51
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)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137020159) is (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is CCc1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4cccc(Cl)c4C)NC3=O)c2C)cc1.

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

The InChIKey is SLQFXBIJSJUWRD-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H24ClN3OS/c1-5-18-9-11-20(12-10-18)29-15(2)13-19(17(29)4)14-23-24(30)28-25(31-23)27-22-8-6-7-21(26)16(22)3/h6-14H,5H2,1-4H3,(H,27,28,30)/b23-14-.

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

(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 450.01 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137020159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).