ethyl 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C24H23ClN2O5S — CID 4765627

About ethyl 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4765627) has the molecular formula C24H23ClN2O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is ethyl 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4765627
• Molecular Formula: C24H23ClN2O5S
• Molecular Weight: 486.98 g/mol
• Exact Mass: 486.10
• IUPAC Name: ethyl 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: C=CCOc1c(Cl)cc(C=C2S/C(=N/c3ccc(C(=O)OCC)cc3)N(C)C2=O)cc1OC
• InChI: InChI=1S/C24H23ClN2O5S/c1-5-11-32-21-18(25)12-15(13-19(21)30-4)14-20-22(28)27(3)24(33-20)26-17-9-7-16(8-10-17)23(29)31-6-2/h5,7-10,12-14H,1,6,11H2,2-4H3/b20-14?,26-24+
• InChIKey: SPESGAVVPUEUEB-HRODLFPZSA-N
• XLogP: 5.32
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.98
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 ethyl 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4765627) is ethyl 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for ethyl 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for ethyl 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is C=CCOc1c(Cl)cc(C=C2S/C(=N/c3ccc(C(=O)OCC)cc3)N(C)C2=O)cc1OC.

What is the InChIKey of ethyl 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is SPESGAVVPUEUEB-HRODLFPZSA-N. The full InChI is InChI=1S/C24H23ClN2O5S/c1-5-11-32-21-18(25)12-15(13-19(21)30-4)14-20-22(28)27(3)24(33-20)26-17-9-7-16(8-10-17)23(29)31-6-2/h5,7-10,12-14H,1,6,11H2,2-4H3/b20-14?,26-24+.

What are the key properties of ethyl 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

ethyl 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 486.98 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4765627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).