(5E)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one

C26H28N4OS — CID 137064935

About (5E)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137064935) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is (5E)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137064935
• Molecular Formula: C26H28N4OS
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.20
• IUPAC Name: (5E)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4ccc(N(C)C)cc4)c3C)S2)cc1C
• InChI: InChI=1S/C26H28N4OS/c1-16-7-8-21(13-17(16)2)27-26-28-25(31)24(32-26)15-20-14-18(3)30(19(20)4)23-11-9-22(10-12-23)29(5)6/h7-15H,1-6H3,(H,27,28,31)/b24-15+
• InChIKey: KBXFHURNQUXBSD-BUVRLJJBSA-N
• XLogP: 5.67
• TPSA: 49.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 (5E)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 137064935) is (5E)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4ccc(N(C)C)cc4)c3C)S2)cc1C.

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

The InChIKey is KBXFHURNQUXBSD-BUVRLJJBSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-16-7-8-21(13-17(16)2)27-26-28-25(31)24(32-26)15-20-14-18(3)30(19(20)4)23-11-9-22(10-12-23)29(5)6/h7-15H,1-6H3,(H,27,28,31)/b24-15+.

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

(5E)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 444.60 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137064935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).