2-[5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide

C22H22N2O6S — CID 3637594

IUPAC2-[5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc(OC)c(OC)cc3C)C2=O)cc1
InChIInChI=1S/C22H22N2O6S/c1-13-9-17(29-3)18(30-4)10-14(13)11-19-21(26)24(22(27)31-19)12-20(25)23-15-5-7-16(28-2)8-6-15/h5-11H,12H2,1-4H3,(H,23,25)
InChIKeyXDAOCVCCIICIFP-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.70
Rot. Bonds7

About 2-[5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide

2-[5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 3637594) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-[5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID3637594
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name2-[5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc(OC)c(OC)cc3C)C2=O)cc1
InChIInChI=1S/C22H22N2O6S/c1-13-9-17(29-3)18(30-4)10-14(13)11-19-21(26)24(22(27)31-19)12-20(25)23-15-5-7-16(28-2)8-6-15/h5-11H,12H2,1-4H3,(H,23,25)
InChIKeyXDAOCVCCIICIFP-UHFFFAOYSA-N
XLogP3.70
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126258599
2-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126175770
2-[5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1333494
2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 21215561
2-[(5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126248596
2-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126188772
2-[(5E)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126251235
N-(3,4-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126221384
2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126277720
2-[5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 5193181
2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126161237
N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 124553338

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 3637594) is 2-[5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc(OC)c(OC)cc3C)C2=O)cc1.
What is the InChIKey of 2-[5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is XDAOCVCCIICIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-13-9-17(29-3)18(30-4)10-14(13)11-19-21(26)24(22(27)31-19)12-20(25)23-15-5-7-16(28-2)8-6-15/h5-11H,12H2,1-4H3,(H,23,25).
What are the key properties of 2-[5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
2-[5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 442.49 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3637594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).