2-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide

C22H19F3N2O6S — CID 3826161

IUPAC2-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(C=C2SC(=O)N(CC(=O)Nc3cc(C(F)(F)F)ccc3OC)C2=O)c(OC)c1
InChIInChI=1S/C22H19F3N2O6S/c1-31-14-6-4-12(17(10-14)33-3)8-18-20(29)27(21(30)34-18)11-19(28)26-15-9-13(22(23,24)25)5-7-16(15)32-2/h4-10H,11H2,1-3H3,(H,26,28)
InChIKeyGTXHTZPVEBVXPC-UHFFFAOYSA-N
MW496.46 g/mol
LogP4.41
Rot. Bonds7

About 2-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide

2-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 3826161) has the molecular formula C22H19F3N2O6S and a molecular weight of 496.46 g/mol. Its IUPAC name is 2-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
PubChem CID3826161
Molecular FormulaC22H19F3N2O6S
Molecular Weight496.46 g/mol
Exact Mass496.09
IUPAC Name2-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(C=C2SC(=O)N(CC(=O)Nc3cc(C(F)(F)F)ccc3OC)C2=O)c(OC)c1
InChIInChI=1S/C22H19F3N2O6S/c1-31-14-6-4-12(17(10-14)33-3)8-18-20(29)27(21(30)34-18)11-19(28)26-15-9-13(22(23,24)25)5-7-16(15)32-2/h4-10H,11H2,1-3H3,(H,26,28)
InChIKeyGTXHTZPVEBVXPC-UHFFFAOYSA-N
XLogP4.41
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 54.41
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-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 21215561
N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 124553338
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126233469
2-[(5E)-2,4-dioxo-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126350807
2-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 126356712
2-[5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1333494
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16632075
3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 3896867
N-(2-methoxyphenyl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 18808469
2-[5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 5030744
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 2316889
N-[4-[(Z)-[3-[2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 6529712

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide (CID 3826161) is 2-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide is COc1ccc(C=C2SC(=O)N(CC(=O)Nc3cc(C(F)(F)F)ccc3OC)C2=O)c(OC)c1.
What is the InChIKey of 2-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GTXHTZPVEBVXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O6S/c1-31-14-6-4-12(17(10-14)33-3)8-18-20(29)27(21(30)34-18)11-19(28)26-15-9-13(22(23,24)25)5-7-16(15)32-2/h4-10H,11H2,1-3H3,(H,26,28).
What are the key properties of 2-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide?
2-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 496.46 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3826161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).