N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

C23H22N2O4S — CID 2912574

IUPACN-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESC=CCOc1ccc(C=C2SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C23H22N2O4S/c1-4-11-29-19-9-6-17(7-10-19)13-20-22(27)25(23(28)30-20)14-21(26)24-18-8-5-15(2)16(3)12-18/h4-10,12-13H,1,11,14H2,2-3H3,(H,24,26)
InChIKeyGHNFWUQDHUVTKB-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.54
Rot. Bonds7

About N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 2912574) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
PubChem CID2912574
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC NameN-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESC=CCOc1ccc(C=C2SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C23H22N2O4S/c1-4-11-29-19-9-6-17(7-10-19)13-20-22(27)25(23(28)30-20)14-21(26)24-18-8-5-15(2)16(3)12-18/h4-10,12-13H,1,11,14H2,2-3H3,(H,24,26)
InChIKeyGHNFWUQDHUVTKB-UHFFFAOYSA-N
XLogP4.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(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
N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 2269234
N-(3,4-dimethylphenyl)-2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1320701
2-[(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 1334832
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
4-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2286686
N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126157670
N-(3,4-dimethylphenyl)-2-[(5Z)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126246820
2-methylpropyl 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126355942
N-(3,4-dimethylphenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126165610
N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 4303533
N-(3,4-dimethylphenyl)-2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4301975

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 2912574) is N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is C=CCOc1ccc(C=C2SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is GHNFWUQDHUVTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-4-11-29-19-9-6-17(7-10-19)13-20-22(27)25(23(28)30-20)14-21(26)24-18-8-5-15(2)16(3)12-18/h4-10,12-13H,1,11,14H2,2-3H3,(H,24,26).
What are the key properties of N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 422.51 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 2912574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).