5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one

C21H19Cl3N2O3S — CID 135500388

About 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one

5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135500388) has the molecular formula C21H19Cl3N2O3S and a molecular weight of 485.82 g/mol. Its IUPAC name is 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135500388
• Molecular Formula: C21H19Cl3N2O3S
• Molecular Weight: 485.82 g/mol
• Exact Mass: 484.02
• IUPAC Name: 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCC(C)Oc1c(Cl)cc(C=C2S/C(=N/c3ccc(Cl)c(Cl)c3)NC2=O)cc1OC
• InChI: InChI=1S/C21H19Cl3N2O3S/c1-4-11(2)29-19-16(24)7-12(8-17(19)28-3)9-18-20(27)26-21(30-18)25-13-5-6-14(22)15(23)10-13/h5-11H,4H2,1-3H3,(H,25,26,27)
• InChIKey: YPCRVBIKXZIYHK-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.82
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 135500388) is 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one is CCC(C)Oc1c(Cl)cc(C=C2S/C(=N/c3ccc(Cl)c(Cl)c3)NC2=O)cc1OC.

What is the InChIKey of 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is YPCRVBIKXZIYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N2O3S/c1-4-11(2)29-19-16(24)7-12(8-17(19)28-3)9-18-20(27)26-21(30-18)25-13-5-6-14(22)15(23)10-13/h5-11H,4H2,1-3H3,(H,25,26,27).

What are the key properties of 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one?

5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 485.82 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135500388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).