2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

C20H16Cl2N2O5S — CID 126115420

IUPAC2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)cc(Cl)c3O)C2=O)cc1
InChIInChI=1S/C20H16Cl2N2O5S/c1-2-29-14-5-3-13(4-6-14)23-17(25)10-24-19(27)16(30-20(24)28)8-11-7-12(21)9-15(22)18(11)26/h3-9,26H,2,10H2,1H3,(H,23,25)/b16-8+
InChIKeyXRRMZXQEAOMMCQ-LZYBPNLTSA-N
MW467.33 g/mol
LogP4.77
Rot. Bonds6

About 2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 126115420) has the molecular formula C20H16Cl2N2O5S and a molecular weight of 467.33 g/mol. Its IUPAC name is 2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID126115420
Molecular FormulaC20H16Cl2N2O5S
Molecular Weight467.33 g/mol
Exact Mass466.02
IUPAC Name2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)cc(Cl)c3O)C2=O)cc1
InChIInChI=1S/C20H16Cl2N2O5S/c1-2-29-14-5-3-13(4-6-14)23-17(25)10-24-19(27)16(30-20(24)28)8-11-7-12(21)9-15(22)18(11)26/h3-9,26H,2,10H2,1H3,(H,23,25)/b16-8+
InChIKeyXRRMZXQEAOMMCQ-LZYBPNLTSA-N
XLogP4.77
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126110126
2-[(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126105487
2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126101421
2-[(5E)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 18772857
2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126160112
2-[(5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126114093
N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126101334
2-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126111917
2-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126106244
N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 124654409
2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126345889
2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126169335

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (CID 126115420) is 2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)cc(Cl)c3O)C2=O)cc1.
What is the InChIKey of 2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is XRRMZXQEAOMMCQ-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H16Cl2N2O5S/c1-2-29-14-5-3-13(4-6-14)23-17(25)10-24-19(27)16(30-20(24)28)8-11-7-12(21)9-15(22)18(11)26/h3-9,26H,2,10H2,1H3,(H,23,25)/b16-8+.
What are the key properties of 2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 467.33 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 126115420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).