2-[(5Z)-5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide

C28H25N3O5S — CID 126382510

IUPAC2-[(5Z)-5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
SMILESCc1ccc(NC(=O)COc2cccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4)C3=O)c2)cc1C
InChIInChI=1S/C28H25N3O5S/c1-18-11-12-22(13-19(18)2)30-26(33)17-36-23-10-6-7-20(14-23)15-24-27(34)31(28(35)37-24)16-25(32)29-21-8-4-3-5-9-21/h3-15H,16-17H2,1-2H3,(H,29,32)(H,30,33)/b24-15-
InChIKeyKQSHKRFFPXKNCV-IWIPYMOSSA-N
MW515.59 g/mol
LogP5.00
Rot. Bonds8

About 2-[(5Z)-5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide

2-[(5Z)-5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide (PubChem CID 126382510) has the molecular formula C28H25N3O5S and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
PubChem CID126382510
Molecular FormulaC28H25N3O5S
Molecular Weight515.59 g/mol
Exact Mass515.15
IUPAC Name2-[(5Z)-5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
SMILESCc1ccc(NC(=O)COc2cccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4)C3=O)c2)cc1C
InChIInChI=1S/C28H25N3O5S/c1-18-11-12-22(13-19(18)2)30-26(33)17-36-23-10-6-7-20(14-23)15-24-27(34)31(28(35)37-24)16-25(32)29-21-8-4-3-5-9-21/h3-15H,16-17H2,1-2H3,(H,29,32)(H,30,33)/b24-15-
InChIKeyKQSHKRFFPXKNCV-IWIPYMOSSA-N
XLogP5.00
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 55.00
H-Bond Donors ≤ 52
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-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124665751
2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126364859
2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124664822
2-[(5Z)-5-[(3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126351441
2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 2170826
2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 126171557
2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126385204
2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126358681
2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126158364
2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 16627113
2-[(5Z)-5-[(3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 126351636
N-(3,4-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126159651

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[(5Z)-5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide (CID 126382510) is 2-[(5Z)-5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(5Z)-5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(5Z)-5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide is Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4)C3=O)c2)cc1C.
What is the InChIKey of 2-[(5Z)-5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide?
The InChIKey is KQSHKRFFPXKNCV-IWIPYMOSSA-N. The full InChI is InChI=1S/C28H25N3O5S/c1-18-11-12-22(13-19(18)2)30-26(33)17-36-23-10-6-7-20(14-23)15-24-27(34)31(28(35)37-24)16-25(32)29-21-8-4-3-5-9-21/h3-15H,16-17H2,1-2H3,(H,29,32)(H,30,33)/b24-15-.
What are the key properties of 2-[(5Z)-5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide?
2-[(5Z)-5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide has a molecular weight of 515.59 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide is sourced from PubChem (CID 126382510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).