N-(3,5-dimethylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C23H22N2O3S — CID 126356722

IUPACN-(3,5-dimethylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCC(=C\c1ccccc1)/C=C1/SC(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C1=O
InChIInChI=1S/C23H22N2O3S/c1-15-9-16(2)12-19(11-15)24-21(26)14-25-22(27)20(29-23(25)28)13-17(3)10-18-7-5-4-6-8-18/h4-13H,14H2,1-3H3,(H,24,26)/b17-10+,20-13+
InChIKeyVDVLHZROBHOTMS-OOILLMMASA-N
MW406.51 g/mol
LogP4.92
Rot. Bonds5

About N-(3,5-dimethylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3,5-dimethylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126356722) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126356722
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC NameN-(3,5-dimethylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCC(=C\c1ccccc1)/C=C1/SC(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C1=O
InChIInChI=1S/C23H22N2O3S/c1-15-9-16(2)12-19(11-15)24-21(26)14-25-22(27)20(29-23(25)28)13-17(3)10-18-7-5-4-6-8-18/h4-13H,14H2,1-3H3,(H,24,26)/b17-10+,20-13+
InChIKeyVDVLHZROBHOTMS-OOILLMMASA-N
XLogP4.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(3-methylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 2067146
N-(3,5-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126339420
2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1397228
2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide
CID 126365699
N-(4-chlorophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4760431
4-[[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 4760445
N-(2-bromophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 3599149
N-(3,5-dimethylphenyl)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126365877
N-(3,5-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126350020
2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide
CID 126354548
N-(3,5-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126353573
4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 2040656

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126356722) is N-(3,5-dimethylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CC(=C\c1ccccc1)/C=C1/SC(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C1=O.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is VDVLHZROBHOTMS-OOILLMMASA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-15-9-16(2)12-19(11-15)24-21(26)14-25-22(27)20(29-23(25)28)13-17(3)10-18-7-5-4-6-8-18/h4-13H,14H2,1-3H3,(H,24,26)/b17-10+,20-13+.
What are the key properties of N-(3,5-dimethylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(3,5-dimethylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 406.51 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126356722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).