(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

C19H13BrCl2N2O2S — CID 135422689

About (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135422689) has the molecular formula C19H13BrCl2N2O2S and a molecular weight of 484.20 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135422689
• Molecular Formula: C19H13BrCl2N2O2S
• Molecular Weight: 484.20 g/mol
• Exact Mass: 481.93
• IUPAC Name: (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: C=CCOc1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1Br
• InChI: InChI=1S/C19H13BrCl2N2O2S/c1-2-8-26-15-7-6-11(9-12(15)20)10-16-18(25)24-19(27-16)23-14-5-3-4-13(21)17(14)22/h2-7,9-10H,1,8H2,(H,23,24,25)/b16-10-
• InChIKey: FRBUQWPCNHONOX-YBEGLDIGSA-N
• XLogP: 6.21
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.20
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 135422689) is (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is C=CCOc1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1Br.

What is the InChIKey of (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is FRBUQWPCNHONOX-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H13BrCl2N2O2S/c1-2-8-26-15-7-6-11(9-12(15)20)10-16-18(25)24-19(27-16)23-14-5-3-4-13(21)17(14)22/h2-7,9-10H,1,8H2,(H,23,24,25)/b16-10-.

What are the key properties of (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 484.20 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135422689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).