(5E)-5-[(3-chloro-5-ethoxy-4-octoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C27H33ClN2O3S — CID 137070842

About (5E)-5-[(3-chloro-5-ethoxy-4-octoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-chloro-5-ethoxy-4-octoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137070842) has the molecular formula C27H33ClN2O3S and a molecular weight of 501.09 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-5-ethoxy-4-octoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-chloro-5-ethoxy-4-octoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137070842
• Molecular Formula: C27H33ClN2O3S
• Molecular Weight: 501.09 g/mol
• Exact Mass: 500.19
• IUPAC Name: (5E)-5-[(3-chloro-5-ethoxy-4-octoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)cc1OCC
• InChI: InChI=1S/C27H33ClN2O3S/c1-4-6-7-8-9-10-15-33-25-22(28)16-20(17-23(25)32-5-2)18-24-26(31)30-27(34-24)29-21-13-11-19(3)12-14-21/h11-14,16-18H,4-10,15H2,1-3H3,(H,29,30,31)/b24-18+
• InChIKey: DXNMFQNDQYAAMR-HKOYGPOVSA-N
• XLogP: 7.68
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.09
LogP ≤ 5	7.68
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': 'Aliphatic_long_chain', '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 (5E)-5-[(3-chloro-5-ethoxy-4-octoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-chloro-5-ethoxy-4-octoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137070842) is (5E)-5-[(3-chloro-5-ethoxy-4-octoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3-chloro-5-ethoxy-4-octoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is CCCCCCCCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)cc1OCC.

What is the InChIKey of (5E)-5-[(3-chloro-5-ethoxy-4-octoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is DXNMFQNDQYAAMR-HKOYGPOVSA-N. The full InChI is InChI=1S/C27H33ClN2O3S/c1-4-6-7-8-9-10-15-33-25-22(28)16-20(17-23(25)32-5-2)18-24-26(31)30-27(34-24)29-21-13-11-19(3)12-14-21/h11-14,16-18H,4-10,15H2,1-3H3,(H,29,30,31)/b24-18+.

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

(5E)-5-[(3-chloro-5-ethoxy-4-octoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 501.09 g/mol, XLogP of 7.68, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-chloro-5-ethoxy-4-octoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137070842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).