(5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H15BrN2O4S2 — CID 126356411

About (5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126356411) has the molecular formula C19H15BrN2O4S2 and a molecular weight of 479.38 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126356411
• Molecular Formula: C19H15BrN2O4S2
• Molecular Weight: 479.38 g/mol
• Exact Mass: 477.97
• IUPAC Name: (5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCOc1ccc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Br
• InChI: InChI=1S/C19H15BrN2O4S2/c1-2-9-26-16-8-3-12(10-15(16)20)11-17-18(23)21(19(27)28-17)13-4-6-14(7-5-13)22(24)25/h3-8,10-11H,2,9H2,1H3/b17-11+
• InChIKey: YRSWJLKVYQBIRN-GZTJUZNOSA-N
• XLogP: 5.55
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.38
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126356411) is (5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCOc1ccc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Br.

What is the InChIKey of (5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is YRSWJLKVYQBIRN-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H15BrN2O4S2/c1-2-9-26-16-8-3-12(10-15(16)20)11-17-18(23)21(19(27)28-17)13-4-6-14(7-5-13)22(24)25/h3-8,10-11H,2,9H2,1H3/b17-11+.

What are the key properties of (5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 479.38 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126356411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).