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

C21H16FN3O5S — CID 4544603

IUPAC2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCOc1cc(C=C2SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCC#N
InChIInChI=1S/C21H16FN3O5S/c1-29-17-10-13(6-7-16(17)30-9-8-23)11-18-20(27)25(21(28)31-18)12-19(26)24-15-5-3-2-4-14(15)22/h2-7,10-11H,9,12H2,1H3,(H,24,26)
InChIKeyNNFBLDWFZBQWDN-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.41
Rot. Bonds7

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

2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 4544603) has the molecular formula C21H16FN3O5S and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
PubChem CID4544603
Molecular FormulaC21H16FN3O5S
Molecular Weight441.44 g/mol
Exact Mass441.08
IUPAC Name2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCOc1cc(C=C2SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCC#N
InChIInChI=1S/C21H16FN3O5S/c1-29-17-10-13(6-7-16(17)30-9-8-23)11-18-20(27)25(21(28)31-18)12-19(26)24-15-5-3-2-4-14(15)22/h2-7,10-11H,9,12H2,1H3,(H,24,26)
InChIKeyNNFBLDWFZBQWDN-UHFFFAOYSA-N
XLogP3.41
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.41
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-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 5097355
2-[(5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 6295298
N-(2-fluorophenyl)-2-[5-[(4-methoxy-3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 2909219
N-(2,4-difluorophenyl)-2-[5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3635129
N-(2,4-difluorophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126281948
N-(2,4-difluorophenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126276658
2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126282219
2-[(5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126206657
N-(5-chloro-2-methylphenyl)-2-[(5Z)-5-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126371589
2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126367958
2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 126387508
N-(4-fluorophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126168049

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide (CID 4544603) is 2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide is COc1cc(C=C2SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCC#N.
What is the InChIKey of 2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is NNFBLDWFZBQWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O5S/c1-29-17-10-13(6-7-16(17)30-9-8-23)11-18-20(27)25(21(28)31-18)12-19(26)24-15-5-3-2-4-14(15)22/h2-7,10-11H,9,12H2,1H3,(H,24,26).
What are the key properties of 2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide?
2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 441.44 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 4544603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).