(5E)-3-(2,4-dimethylphenyl)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H19N3O5S2 — CID 126344766

About (5E)-3-(2,4-dimethylphenyl)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2,4-dimethylphenyl)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126344766) has the molecular formula C24H19N3O5S2 and a molecular weight of 493.57 g/mol. Its IUPAC name is (5E)-3-(2,4-dimethylphenyl)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2,4-dimethylphenyl)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126344766
• Molecular Formula: C24H19N3O5S2
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.08
• IUPAC Name: (5E)-3-(2,4-dimethylphenyl)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)ccc1Oc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H19N3O5S2/c1-14-6-8-17(15(2)11-14)26-23(28)21(34-24(26)33)13-16-7-9-19(20(12-16)31-3)32-22-18(27(29)30)5-4-10-25-22/h4-13H,1-3H3/b21-13+
• InChIKey: NHGMKYIXLZIVFJ-FYJGNVAPSA-N
• XLogP: 5.81
• TPSA: 94.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2,4-dimethylphenyl)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2,4-dimethylphenyl)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126344766) is (5E)-3-(2,4-dimethylphenyl)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(2,4-dimethylphenyl)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(2,4-dimethylphenyl)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)ccc1Oc1ncccc1[N+](=O)[O-].

What is the InChIKey of (5E)-3-(2,4-dimethylphenyl)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NHGMKYIXLZIVFJ-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H19N3O5S2/c1-14-6-8-17(15(2)11-14)26-23(28)21(34-24(26)33)13-16-7-9-19(20(12-16)31-3)32-22-18(27(29)30)5-4-10-25-22/h4-13H,1-3H3/b21-13+.

What are the key properties of (5E)-3-(2,4-dimethylphenyl)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(2,4-dimethylphenyl)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 493.57 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2,4-dimethylphenyl)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126344766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).