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

C24H22ClN3OS — CID 137136512

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

(5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137136512) has the molecular formula C24H22ClN3OS and a molecular weight of 435.98 g/mol. Its IUPAC name is (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137136512
• Molecular Formula: C24H22ClN3OS
• Molecular Weight: 435.98 g/mol
• Exact Mass: 435.12
• IUPAC Name: (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2cc(C)n(Cc3ccccc3)c2C)S1
• InChI: InChI=1S/C24H22ClN3OS/c1-15-12-19(17(3)28(15)14-18-8-5-4-6-9-18)13-22-23(29)27-24(30-22)26-21-11-7-10-20(25)16(21)2/h4-13H,14H2,1-3H3,(H,26,27,29)/b22-13+
• InChIKey: GFIQJFMCWDBLMY-LPYMAVHISA-N
• XLogP: 6.01
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.98
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137136512) is (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2cc(C)n(Cc3ccccc3)c2C)S1.

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

The InChIKey is GFIQJFMCWDBLMY-LPYMAVHISA-N. The full InChI is InChI=1S/C24H22ClN3OS/c1-15-12-19(17(3)28(15)14-18-8-5-4-6-9-18)13-22-23(29)27-24(30-22)26-21-11-7-10-20(25)16(21)2/h4-13H,14H2,1-3H3,(H,26,27,29)/b22-13+.

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

(5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 435.98 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137136512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).