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

C16H8Cl4N2O2S — CID 135527532

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

5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135527532) has the molecular formula C16H8Cl4N2O2S and a molecular weight of 434.13 g/mol. Its IUPAC name is 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135527532
• Molecular Formula: C16H8Cl4N2O2S
• Molecular Weight: 434.13 g/mol
• Exact Mass: 431.91
• IUPAC Name: 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2cccc(Cl)c2Cl)SC1=Cc1cc(Cl)c(O)c(Cl)c1
• InChI: InChI=1S/C16H8Cl4N2O2S/c17-8-2-1-3-11(13(8)20)21-16-22-15(24)12(25-16)6-7-4-9(18)14(23)10(19)5-7/h1-6,23H,(H,21,22,24)
• InChIKey: XKUXCMKWFVKEJA-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 61.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.13
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 135527532) is 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2cccc(Cl)c2Cl)SC1=Cc1cc(Cl)c(O)c(Cl)c1.

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

The InChIKey is XKUXCMKWFVKEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl4N2O2S/c17-8-2-1-3-11(13(8)20)21-16-22-15(24)12(25-16)6-7-4-9(18)14(23)10(19)5-7/h1-6,23H,(H,21,22,24).

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

5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 434.13 g/mol, XLogP of 5.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135527532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).