methyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C20H14F2N2O4S — CID 144675349

IUPACmethyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCOC(=O)/C(C#N)=C1\SCC(=O)N1c1c(F)cc(-c2cccc(OC)c2)cc1F
InChIInChI=1S/C20H14F2N2O4S/c1-27-13-5-3-4-11(6-13)12-7-15(21)18(16(22)8-12)24-17(25)10-29-19(24)14(9-23)20(26)28-2/h3-8H,10H2,1-2H3/b19-14-
InChIKeyQKZBGZKNFZZQIB-RGEXLXHISA-N
MW416.41 g/mol
LogP3.63
Rot. Bonds4

About methyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

methyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 144675349) has the molecular formula C20H14F2N2O4S and a molecular weight of 416.41 g/mol. Its IUPAC name is methyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID144675349
Molecular FormulaC20H14F2N2O4S
Molecular Weight416.41 g/mol
Exact Mass416.06
IUPAC Namemethyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCOC(=O)/C(C#N)=C1\SCC(=O)N1c1c(F)cc(-c2cccc(OC)c2)cc1F
InChIInChI=1S/C20H14F2N2O4S/c1-27-13-5-3-4-11(6-13)12-7-15(21)18(16(22)8-12)24-17(25)10-29-19(24)14(9-23)20(26)28-2/h3-8H,10H2,1-2H3/b19-14-
InChIKeyQKZBGZKNFZZQIB-RGEXLXHISA-N
XLogP3.63
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 2-cyanoacetate;methyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 144675370
methyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 123189501
methyl (2Z)-2-cyano-2-[4-oxo-3-(4-phenoxyphenyl)-1,3-thiazolidin-2-ylidene]acetate
CID 144675323
methyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 123817096
(2E)-2-cyano-N-(furan-2-ylmethyl)-2-[3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 2341069
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide
CID 18876006
carbanide;[2,6-difluoro-4-(3-methoxyphenyl)phenyl]azanium
CID 158254960
3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[3-(4-fluorophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile
CID 71957261
calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate
CID 164512938
2,3-difluoro-5-(3-methoxyphenyl)aniline
CID 165495342
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 144675349) is methyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is COC(=O)/C(C#N)=C1\SCC(=O)N1c1c(F)cc(-c2cccc(OC)c2)cc1F.
What is the InChIKey of methyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is QKZBGZKNFZZQIB-RGEXLXHISA-N. The full InChI is InChI=1S/C20H14F2N2O4S/c1-27-13-5-3-4-11(6-13)12-7-15(21)18(16(22)8-12)24-17(25)10-29-19(24)14(9-23)20(26)28-2/h3-8H,10H2,1-2H3/b19-14-.
What are the key properties of methyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
methyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 416.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 144675349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).