(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H15Br2NO3S2 — CID 126351078

About (5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126351078) has the molecular formula C19H15Br2NO3S2 and a molecular weight of 529.28 g/mol. Its IUPAC name is (5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126351078
• Molecular Formula: C19H15Br2NO3S2
• Molecular Weight: 529.28 g/mol
• Exact Mass: 526.89
• IUPAC Name: (5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C\c3cc(Br)cc(Br)c3OC)SC2=S)cc1
• InChI: InChI=1S/C19H15Br2NO3S2/c1-3-25-14-6-4-13(5-7-14)22-18(23)16(27-19(22)26)9-11-8-12(20)10-15(21)17(11)24-2/h4-10H,3H2,1-2H3/b16-9+
• InChIKey: KIROCFGGNLTMEW-CXUHLZMHSA-N
• XLogP: 6.02
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.28
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126351078) is (5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C\c3cc(Br)cc(Br)c3OC)SC2=S)cc1.

What is the InChIKey of (5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is KIROCFGGNLTMEW-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H15Br2NO3S2/c1-3-25-14-6-4-13(5-7-14)22-18(23)16(27-19(22)26)9-11-8-12(20)10-15(21)17(11)24-2/h4-10H,3H2,1-2H3/b16-9+.

What are the key properties of (5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 529.28 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126351078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).