3-[[(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C23H21IN2O5S — CID 21228329

About 3-[[(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 21228329) has the molecular formula C23H21IN2O5S and a molecular weight of 564.40 g/mol. Its IUPAC name is 3-[[(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 21228329
• Molecular Formula: C23H21IN2O5S
• Molecular Weight: 564.40 g/mol
• Exact Mass: 564.02
• IUPAC Name: 3-[[(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: C=CCOc1c(I)cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1OCC
• InChI: InChI=1S/C23H21IN2O5S/c1-4-9-31-20-17(24)10-14(11-18(20)30-5-2)12-19-21(27)26(3)23(32-19)25-16-8-6-7-15(13-16)22(28)29/h4,6-8,10-13H,1,5,9H2,2-3H3,(H,28,29)/b19-12-,25-23+
• InChIKey: FYGBDVSVKTWYRX-UNUVPQTFSA-N
• XLogP: 5.19
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.40
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 3-[[(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 21228329) is 3-[[(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 3-[[(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 3-[[(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C=CCOc1c(I)cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1OCC.

What is the InChIKey of 3-[[(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is FYGBDVSVKTWYRX-UNUVPQTFSA-N. The full InChI is InChI=1S/C23H21IN2O5S/c1-4-9-31-20-17(24)10-14(11-18(20)30-5-2)12-19-21(27)26(3)23(32-19)25-16-8-6-7-15(13-16)22(28)29/h4,6-8,10-13H,1,5,9H2,2-3H3,(H,28,29)/b19-12-,25-23+.

What are the key properties of 3-[[(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

3-[[(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 564.40 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 21228329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).