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

C24H18BrNO3S2 — CID 126334867

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

(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126334867) has the molecular formula C24H18BrNO3S2 and a molecular weight of 512.45 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126334867
• Molecular Formula: C24H18BrNO3S2
• Molecular Weight: 512.45 g/mol
• Exact Mass: 510.99
• IUPAC Name: (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccccc1N1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(Br)c2)SC1=S
• InChI: InChI=1S/C24H18BrNO3S2/c1-28-21-10-6-5-9-19(21)26-23(27)22(31-24(26)30)14-17-11-12-20(18(25)13-17)29-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3/b22-14+
• InChIKey: ADFVIHMNZZHDPY-HYARGMPZSA-N
• XLogP: 6.44
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.45
LogP ≤ 5	6.44
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-bromo-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126334867) is (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccccc1N1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(Br)c2)SC1=S.

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

The InChIKey is ADFVIHMNZZHDPY-HYARGMPZSA-N. The full InChI is InChI=1S/C24H18BrNO3S2/c1-28-21-10-6-5-9-19(21)26-23(27)22(31-24(26)30)14-17-11-12-20(18(25)13-17)29-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3/b22-14+.

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

(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 512.45 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126334867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).