2-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C21H20ClN3O5S — CID 135541139

IUPAC2-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOc1cc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C21H20ClN3O5S/c1-2-29-17-9-13(7-8-16(17)30-12-14-5-3-4-6-15(14)22)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+
InChIKeyQBRUIKYPTZKOAV-FOKLQQMPSA-N
MW461.93 g/mol
LogP3.71
Rot. Bonds9

About 2-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135541139) has the molecular formula C21H20ClN3O5S and a molecular weight of 461.93 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135541139
Molecular FormulaC21H20ClN3O5S
Molecular Weight461.93 g/mol
Exact Mass461.08
IUPAC Name2-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOc1cc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C21H20ClN3O5S/c1-2-29-17-9-13(7-8-16(17)30-12-14-5-3-4-6-15(14)22)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+
InChIKeyQBRUIKYPTZKOAV-FOKLQQMPSA-N
XLogP3.71
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 53.71
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-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135541139) is 2-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCOc1cc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)ccc1OCc1ccccc1Cl.
What is the InChIKey of 2-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is QBRUIKYPTZKOAV-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H20ClN3O5S/c1-2-29-17-9-13(7-8-16(17)30-12-14-5-3-4-6-15(14)22)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-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 461.93 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135541139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).