4-cyano-N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide

C22H17F2N3O5S — CID 26354971

IUPAC4-cyano-N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
SMILESCOc1cc(/C=C2\SC(=O)N(CCNC(=O)c3ccc(C#N)cc3)C2=O)ccc1OC(F)F
InChIInChI=1S/C22H17F2N3O5S/c1-31-17-10-14(4-7-16(17)32-21(23)24)11-18-20(29)27(22(30)33-18)9-8-26-19(28)15-5-2-13(12-25)3-6-15/h2-7,10-11,21H,8-9H2,1H3,(H,26,28)/b18-11-
InChIKeyWOXBQOWRYSWSFU-WQRHYEAKSA-N
MW473.46 g/mol
LogP3.63
Rot. Bonds8

About 4-cyano-N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide

4-cyano-N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide (PubChem CID 26354971) has the molecular formula C22H17F2N3O5S and a molecular weight of 473.46 g/mol. Its IUPAC name is 4-cyano-N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
PubChem CID26354971
Molecular FormulaC22H17F2N3O5S
Molecular Weight473.46 g/mol
Exact Mass473.09
IUPAC Name4-cyano-N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
SMILESCOc1cc(/C=C2\SC(=O)N(CCNC(=O)c3ccc(C#N)cc3)C2=O)ccc1OC(F)F
InChIInChI=1S/C22H17F2N3O5S/c1-31-17-10-14(4-7-16(17)32-21(23)24)11-18-20(29)27(22(30)33-18)9-8-26-19(28)15-5-2-13(12-25)3-6-15/h2-7,10-11,21H,8-9H2,1H3,(H,26,28)/b18-11-
InChIKeyWOXBQOWRYSWSFU-WQRHYEAKSA-N
XLogP3.63
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.63
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

N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-methoxypyridine-3-carboxamide
CID 24547127
N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(methoxymethyl)benzamide
CID 24547122
N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpentanamide
CID 24641018
N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylpropoxy)propanamide
CID 39391365
2-(4-cyanophenoxy)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 55339626
N-[2-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 43066194
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-ethoxybenzamide
CID 26202606
(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126348200
N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55415393
N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyphenyl)acetamide
CID 6180361
N-[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyanobenzamide
CID 18275760
N-(2-bromophenyl)-2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126362292

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The IUPAC name of 4-cyano-N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide (CID 26354971) is 4-cyano-N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-cyano-N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The canonical SMILES for 4-cyano-N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide is COc1cc(/C=C2\SC(=O)N(CCNC(=O)c3ccc(C#N)cc3)C2=O)ccc1OC(F)F.
What is the InChIKey of 4-cyano-N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The InChIKey is WOXBQOWRYSWSFU-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H17F2N3O5S/c1-31-17-10-14(4-7-16(17)32-21(23)24)11-18-20(29)27(22(30)33-18)9-8-26-19(28)15-5-2-13(12-25)3-6-15/h2-7,10-11,21H,8-9H2,1H3,(H,26,28)/b18-11-.
What are the key properties of 4-cyano-N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
4-cyano-N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide has a molecular weight of 473.46 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide is sourced from PubChem (CID 26354971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).