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

C25H20BrNO2S2 — CID 126353560

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

(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126353560) has the molecular formula C25H20BrNO2S2 and a molecular weight of 510.48 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126353560
• Molecular Formula: C25H20BrNO2S2
• Molecular Weight: 510.48 g/mol
• Exact Mass: 509.01
• IUPAC Name: (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(N2C(=O)/C(=C\c3cc(Br)ccc3OCc3ccccc3)SC2=S)c(C)c1
• InChI: InChI=1S/C25H20BrNO2S2/c1-16-8-10-21(17(2)12-16)27-24(28)23(31-25(27)30)14-19-13-20(26)9-11-22(19)29-15-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3/b23-14+
• InChIKey: QWIIXHCRCRFAOB-OEAKJJBVSA-N
• XLogP: 7.05
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	7.05
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-phenylmethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126353560) is (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C\c3cc(Br)ccc3OCc3ccccc3)SC2=S)c(C)c1.

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

The InChIKey is QWIIXHCRCRFAOB-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H20BrNO2S2/c1-16-8-10-21(17(2)12-16)27-24(28)23(31-25(27)30)14-19-13-20(26)9-11-22(19)29-15-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3/b23-14+.

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

(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 510.48 g/mol, XLogP of 7.05, 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-phenylmethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126353560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).