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

C19H16BrNO2S2 — CID 126346237

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

(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126346237) has the molecular formula C19H16BrNO2S2 and a molecular weight of 434.38 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126346237
• Molecular Formula: C19H16BrNO2S2
• Molecular Weight: 434.38 g/mol
• Exact Mass: 432.98
• IUPAC Name: (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccccc2)C1=O
• InChI: InChI=1S/C19H16BrNO2S2/c1-2-10-23-16-9-8-14(20)11-13(16)12-17-18(22)21(19(24)25-17)15-6-4-3-5-7-15/h3-9,11-12H,2,10H2,1H3/b17-12+
• InChIKey: QMAIPKGDCFCSPK-SFQUDFHCSA-N
• XLogP: 5.64
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.38
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126346237) is (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccccc2)C1=O.

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

The InChIKey is QMAIPKGDCFCSPK-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H16BrNO2S2/c1-2-10-23-16-9-8-14(20)11-13(16)12-17-18(22)21(19(24)25-17)15-6-4-3-5-7-15/h3-9,11-12H,2,10H2,1H3/b17-12+.

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

(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 434.38 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126346237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).