(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

C23H21BrN2O4S — CID 137139062

About (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137139062) has the molecular formula C23H21BrN2O4S and a molecular weight of 501.40 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137139062
• Molecular Formula: C23H21BrN2O4S
• Molecular Weight: 501.40 g/mol
• Exact Mass: 500.04
• IUPAC Name: (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: C#CCOc1c(Br)cc(/C=C2/S/C(=N\c3ccc(OCC)cc3)NC2=O)cc1OCC
• InChI: InChI=1S/C23H21BrN2O4S/c1-4-11-30-21-18(24)12-15(13-19(21)29-6-3)14-20-22(27)26-23(31-20)25-16-7-9-17(10-8-16)28-5-2/h1,7-10,12-14H,5-6,11H2,2-3H3,(H,25,26,27)/b20-14+
• InChIKey: CAXWFAILFNPJAB-XSFVSMFZSA-N
• XLogP: 5.15
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.40
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137139062) is (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is C#CCOc1c(Br)cc(/C=C2/S/C(=N\c3ccc(OCC)cc3)NC2=O)cc1OCC.

What is the InChIKey of (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is CAXWFAILFNPJAB-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H21BrN2O4S/c1-4-11-30-21-18(24)12-15(13-19(21)29-6-3)14-20-22(27)26-23(31-20)25-16-7-9-17(10-8-16)28-5-2/h1,7-10,12-14H,5-6,11H2,2-3H3,(H,25,26,27)/b20-14+.

What are the key properties of (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 501.40 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137139062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).