(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one

C25H24N4O3S — CID 135592464

About (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one

(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one (PubChem CID 135592464) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one
• PubChem CID: 135592464
• Molecular Formula: C25H24N4O3S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.16
• IUPAC Name: (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-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([N+](=O)[O-])cc4)c3C)S2)c1
• InChI: InChI=1S/C25H24N4O3S/c1-15-9-16(2)11-19(10-15)14-26-25-27-24(30)23(33-25)13-20-12-17(3)28(18(20)4)21-5-7-22(8-6-21)29(31)32/h5-13H,14H2,1-4H3,(H,26,27,30)/b23-13-
• InChIKey: SJKITYLAUPSTTI-QRVIBDJDSA-N
• XLogP: 5.38
• TPSA: 89.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one (CID 135592464) is (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-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([N+](=O)[O-])cc4)c3C)S2)c1.

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

The InChIKey is SJKITYLAUPSTTI-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-15-9-16(2)11-19(10-15)14-26-25-27-24(30)23(33-25)13-20-12-17(3)28(18(20)4)21-5-7-22(8-6-21)29(31)32/h5-13H,14H2,1-4H3,(H,26,27,30)/b23-13-.

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

(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one has a molecular weight of 460.56 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135592464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).