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

C22H15N3O4S2 — CID 126206098

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

(5E)-3-(4-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126206098) has the molecular formula C22H15N3O4S2 and a molecular weight of 449.51 g/mol. Its IUPAC name is (5E)-3-(4-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126206098
• Molecular Formula: C22H15N3O4S2
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.05
• IUPAC Name: (5E)-3-(4-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(N2C(=O)/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)SC2=S)cc1
• InChI: InChI=1S/C22H15N3O4S2/c1-14-2-6-16(7-3-14)24-21(26)19(31-22(24)30)12-15-4-9-18(10-5-15)29-20-11-8-17(13-23-20)25(27)28/h2-13H,1H3/b19-12+
• InChIKey: FDALXQBKCMGMJZ-XDHOZWIPSA-N
• XLogP: 5.50
• TPSA: 85.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(4-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(4-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126206098) is (5E)-3-(4-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(4-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)SC2=S)cc1.

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

The InChIKey is FDALXQBKCMGMJZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H15N3O4S2/c1-14-2-6-16(7-3-14)24-21(26)19(31-22(24)30)12-15-4-9-18(10-5-15)29-20-11-8-17(13-23-20)25(27)28/h2-13H,1H3/b19-12+.

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

(5E)-3-(4-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 449.51 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126206098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).