5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one

C28H27BrN2O3S — CID 4231516

About 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one

5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 4231516) has the molecular formula C28H27BrN2O3S and a molecular weight of 551.51 g/mol. Its IUPAC name is 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 4231516
• Molecular Formula: C28H27BrN2O3S
• Molecular Weight: 551.51 g/mol
• Exact Mass: 550.09
• IUPAC Name: 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCc1ccccc1/N=C1\SC(=Cc2cc(Br)c(OC)c(OC)c2)C(=O)N1c1ccccc1CC
• InChI: InChI=1S/C28H27BrN2O3S/c1-5-19-11-7-9-13-22(19)30-28-31(23-14-10-8-12-20(23)6-2)27(32)25(35-28)17-18-15-21(29)26(34-4)24(16-18)33-3/h7-17H,5-6H2,1-4H3/b25-17?,30-28-
• InChIKey: LIMFHDHXDPEKCM-WHWJCEGFSA-N
• XLogP: 7.40
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.51
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one (CID 4231516) is 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one is CCc1ccccc1/N=C1\SC(=Cc2cc(Br)c(OC)c(OC)c2)C(=O)N1c1ccccc1CC.

What is the InChIKey of 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is LIMFHDHXDPEKCM-WHWJCEGFSA-N. The full InChI is InChI=1S/C28H27BrN2O3S/c1-5-19-11-7-9-13-22(19)30-28-31(23-14-10-8-12-20(23)6-2)27(32)25(35-28)17-18-15-21(29)26(34-4)24(16-18)33-3/h7-17H,5-6H2,1-4H3/b25-17?,30-28-.

What are the key properties of 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one?

5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 551.51 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4231516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).