(5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one

C25H23Cl2N3OS — CID 135592481

About (5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one

(5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one (PubChem CID 135592481) has the molecular formula C25H23Cl2N3OS and a molecular weight of 484.45 g/mol. Its IUPAC name is (5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one
• PubChem CID: 135592481
• Molecular Formula: C25H23Cl2N3OS
• Molecular Weight: 484.45 g/mol
• Exact Mass: 483.09
• IUPAC Name: (5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(Cl)c4)c3C)S2)c1
• InChI: InChI=1S/C25H23Cl2N3OS/c1-14-7-15(2)9-18(8-14)13-28-25-29-24(31)23(32-25)11-19-10-16(3)30(17(19)4)20-5-6-21(26)22(27)12-20/h5-12H,13H2,1-4H3,(H,28,29,31)/b23-11-
• InChIKey: ORCJRLGPPAWWBR-KSEXSDGBSA-N
• XLogP: 6.78
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.45
LogP ≤ 5	6.78
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)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one (CID 135592481) is (5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one is Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(Cl)c4)c3C)S2)c1.

What is the InChIKey of (5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one?

The InChIKey is ORCJRLGPPAWWBR-KSEXSDGBSA-N. The full InChI is InChI=1S/C25H23Cl2N3OS/c1-14-7-15(2)9-18(8-14)13-28-25-29-24(31)23(32-25)11-19-10-16(3)30(17(19)4)20-5-6-21(26)22(27)12-20/h5-12H,13H2,1-4H3,(H,28,29,31)/b23-11-.

What are the key properties of (5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one?

(5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one has a molecular weight of 484.45 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135592481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).