2-[(2E)-2-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C21H20FN3O5S — CID 135500799

IUPAC2-[(2E)-2-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O5S/c1-2-29-17-9-14(5-8-16(17)30-12-13-3-6-15(22)7-4-13)11-23-25-21-24-20(28)18(31-21)10-19(26)27/h3-9,11,18H,2,10,12H2,1H3,(H,26,27)(H,24,25,28)/b23-11+
InChIKeyYIUFVIZOCOHLIG-FOKLQQMPSA-N
MW445.47 g/mol
LogP3.20
Rot. Bonds9

About 2-[(2E)-2-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-2-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135500799) has the molecular formula C21H20FN3O5S and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135500799
Molecular FormulaC21H20FN3O5S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Name2-[(2E)-2-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O5S/c1-2-29-17-9-14(5-8-16(17)30-12-13-3-6-15(22)7-4-13)11-23-25-21-24-20(28)18(31-21)10-19(26)27/h3-9,11,18H,2,10,12H2,1H3,(H,26,27)(H,24,25,28)/b23-11+
InChIKeyYIUFVIZOCOHLIG-FOKLQQMPSA-N
XLogP3.20
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135500799) is 2-[(2E)-2-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 2-[(2E)-2-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is YIUFVIZOCOHLIG-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H20FN3O5S/c1-2-29-17-9-14(5-8-16(17)30-12-13-3-6-15(22)7-4-13)11-23-25-21-24-20(28)18(31-21)10-19(26)27/h3-9,11,18H,2,10,12H2,1H3,(H,26,27)(H,24,25,28)/b23-11+.
What are the key properties of 2-[(2E)-2-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 445.47 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135500799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).