2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide

C21H20N2O5S — CID 22775929

IUPAC2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
SMILESCCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C1=O
InChIInChI=1S/C21H20N2O5S/c1-3-23-20(25)17(29-21(23)26)12-14-8-7-11-16(27-2)19(14)28-13-18(24)22-15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,22,24)/b17-12+
InChIKeyYPCNHPHUMGKLGF-SFQUDFHCSA-N
MW412.47 g/mol
LogP3.77
Rot. Bonds7

About 2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide

2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide (PubChem CID 22775929) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
PubChem CID22775929
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
SMILESCCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C1=O
InChIInChI=1S/C21H20N2O5S/c1-3-23-20(25)17(29-21(23)26)12-14-8-7-11-16(27-2)19(14)28-13-18(24)22-15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,22,24)/b17-12+
InChIKeyYPCNHPHUMGKLGF-SFQUDFHCSA-N
XLogP3.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 2188548
2-[2-methoxy-6-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126131619
2-[2-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126073198
2-[2-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 4984289
2-[(5E)-5-[[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126252895
ethyl 2-[(5E)-5-[[2-(3-anilino-3-oxopropoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6181417
2-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126179066
2-[2-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126178780
2-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126160564
2-[2-ethoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126216286
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126146369
2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126110896

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide (CID 22775929) is 2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide is CCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C1=O.
What is the InChIKey of 2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide?
The InChIKey is YPCNHPHUMGKLGF-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-3-23-20(25)17(29-21(23)26)12-14-8-7-11-16(27-2)19(14)28-13-18(24)22-15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,22,24)/b17-12+.
What are the key properties of 2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide?
2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 412.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 22775929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).