(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H14BrCl2NO2S2 — CID 126335236

About (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126335236) has the molecular formula C19H14BrCl2NO2S2 and a molecular weight of 503.27 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126335236
• Molecular Formula: C19H14BrCl2NO2S2
• Molecular Weight: 503.27 g/mol
• Exact Mass: 500.90
• IUPAC Name: (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(C)Oc1ccc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Br
• InChI: InChI=1S/C19H14BrCl2NO2S2/c1-10(2)25-16-6-3-11(7-13(16)20)8-17-18(24)23(19(26)27-17)12-4-5-14(21)15(22)9-12/h3-10H,1-2H3/b17-8+
• InChIKey: CQLKNLBHGFFEFX-CAOOACKPSA-N
• XLogP: 6.95
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.27
LogP ≤ 5	6.95
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-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126335236) is (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)Oc1ccc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Br.

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

The InChIKey is CQLKNLBHGFFEFX-CAOOACKPSA-N. The full InChI is InChI=1S/C19H14BrCl2NO2S2/c1-10(2)25-16-6-3-11(7-13(16)20)8-17-18(24)23(19(26)27-17)12-4-5-14(21)15(22)9-12/h3-10H,1-2H3/b17-8+.

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

(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 503.27 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126335236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).