ethyl 3-[[5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C23H23ClN2O4S — CID 5009605

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

ethyl 3-[[5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 5009605) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is ethyl 3-[[5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 5009605
• Molecular Formula: C23H23ClN2O4S
• Molecular Weight: 458.97 g/mol
• Exact Mass: 458.11
• IUPAC Name: ethyl 3-[[5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1cccc(/N=C2\SC(=Cc3cc(Cl)ccc3OCC)C(=O)N2CC)c1
• InChI: InChI=1S/C23H23ClN2O4S/c1-4-26-21(27)20(14-16-12-17(24)10-11-19(16)29-5-2)31-23(26)25-18-9-7-8-15(13-18)22(28)30-6-3/h7-14H,4-6H2,1-3H3/b20-14?,25-23-
• InChIKey: IIPNNUZQPGBGRP-BXXGMMJLSA-N
• XLogP: 5.54
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.97
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 3-[[5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 5009605) is ethyl 3-[[5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 3-[[5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1cccc(/N=C2\SC(=Cc3cc(Cl)ccc3OCC)C(=O)N2CC)c1.

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

The InChIKey is IIPNNUZQPGBGRP-BXXGMMJLSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c1-4-26-21(27)20(14-16-12-17(24)10-11-19(16)29-5-2)31-23(26)25-18-9-7-8-15(13-18)22(28)30-6-3/h7-14H,4-6H2,1-3H3/b20-14?,25-23-.

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

ethyl 3-[[5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 458.97 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 5009605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).