(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

C18H12Br2Cl2N2O3S — CID 137050334

About (5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137050334) has the molecular formula C18H12Br2Cl2N2O3S and a molecular weight of 567.09 g/mol. Its IUPAC name is (5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137050334
• Molecular Formula: C18H12Br2Cl2N2O3S
• Molecular Weight: 567.09 g/mol
• Exact Mass: 563.83
• IUPAC Name: (5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(Br)c(Br)c1O
• InChI: InChI=1S/C18H12Br2Cl2N2O3S/c1-2-27-11-6-8(13(19)14(20)16(11)25)7-12-17(26)24-18(28-12)23-10-5-3-4-9(21)15(10)22/h3-7,25H,2H2,1H3,(H,23,24,26)/b12-7+
• InChIKey: IVANXRAAZNUFBI-KPKJPENVSA-N
• XLogP: 6.51
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
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 (5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 137050334) is (5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(Br)c(Br)c1O.

What is the InChIKey of (5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is IVANXRAAZNUFBI-KPKJPENVSA-N. The full InChI is InChI=1S/C18H12Br2Cl2N2O3S/c1-2-27-11-6-8(13(19)14(20)16(11)25)7-12-17(26)24-18(28-12)23-10-5-3-4-9(21)15(10)22/h3-7,25H,2H2,1H3,(H,23,24,26)/b12-7+.

What are the key properties of (5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 567.09 g/mol, XLogP of 6.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137050334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).