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

C22H20N2O5S — CID 126073198

IUPAC2-[2-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
SMILESC=CCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C1=O
InChIInChI=1S/C22H20N2O5S/c1-3-12-24-21(26)18(30-22(24)27)13-15-8-7-11-17(28-2)20(15)29-14-19(25)23-16-9-5-4-6-10-16/h3-11,13H,1,12,14H2,2H3,(H,23,25)/b18-13+
InChIKeyOBTZRALJPWOBLF-QGOAFFKASA-N
MW424.48 g/mol
LogP3.93
Rot. Bonds8

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

2-[2-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide (PubChem CID 126073198) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[2-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
PubChem CID126073198
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name2-[2-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
SMILESC=CCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C1=O
InChIInChI=1S/C22H20N2O5S/c1-3-12-24-21(26)18(30-22(24)27)13-15-8-7-11-17(28-2)20(15)29-14-19(25)23-16-9-5-4-6-10-16/h3-11,13H,1,12,14H2,2H3,(H,23,25)/b18-13+
InChIKeyOBTZRALJPWOBLF-QGOAFFKASA-N
XLogP3.93
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-phenylacetamide
CID 22775929
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)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 2188548
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-[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-(4-ethoxyphenyl)acetamide
CID 126179066
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
(2R)-2-[2-methoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 126241959
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126151095
(2R)-2-[2-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126259732

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide (CID 126073198) is 2-[2-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide is C=CCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C1=O.
What is the InChIKey of 2-[2-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide?
The InChIKey is OBTZRALJPWOBLF-QGOAFFKASA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-3-12-24-21(26)18(30-22(24)27)13-15-8-7-11-17(28-2)20(15)29-14-19(25)23-16-9-5-4-6-10-16/h3-11,13H,1,12,14H2,2H3,(H,23,25)/b18-13+.
What are the key properties of 2-[2-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide?
2-[2-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 424.48 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126073198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).