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

C26H25F2N3O6S — CID 144675370

IUPACethane;methyl 2-cyanoacetate;methyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCC.COC(=O)/C(C#N)=C1\SCC(=O)N1c1c(F)cc(-c2cccc(OC)c2)cc1F.COC(=O)CC#N
InChIInChI=1S/C20H14F2N2O4S.C4H5NO2.C2H6/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;1-7-4(6)2-3-5;1-2/h3-8H,10H2,1-2H3;2H2,1H3;1-2H3/b19-14-;;
InChIKeyDPZBDBYYCRTNGB-MHZTUVSFSA-N
MW545.56 g/mol
LogP4.73
Rot. Bonds5

About 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

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 (PubChem CID 144675370) has the molecular formula C26H25F2N3O6S and a molecular weight of 545.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;methyl 2-cyanoacetate;methyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID144675370
Molecular FormulaC26H25F2N3O6S
Molecular Weight545.56 g/mol
Exact Mass545.14
IUPAC Nameethane;methyl 2-cyanoacetate;methyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCC.COC(=O)/C(C#N)=C1\SCC(=O)N1c1c(F)cc(-c2cccc(OC)c2)cc1F.COC(=O)CC#N
InChIInChI=1S/C20H14F2N2O4S.C4H5NO2.C2H6/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;1-7-4(6)2-3-5;1-2/h3-8H,10H2,1-2H3;2H2,1H3;1-2H3/b19-14-;;
InChIKeyDPZBDBYYCRTNGB-MHZTUVSFSA-N
XLogP4.73
TPSA129.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl (2Z)-2-cyano-2-[3-[2,6-difluoro-4-(3-methoxyphenyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 144675349
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
carbanide;[2,6-difluoro-4-(3-methoxyphenyl)phenyl]azanium
CID 158254960
3-[3-(3-methoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887222
3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-[3-(4-fluorophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile
CID 71957261
methyl 3-fluoro-4-(3-methoxyphenyl)benzoate
CID 75488340
2-[3-fluoro-5-(3-methoxyphenyl)phenyl]acetic acid
CID 165436057
N'-(2-cyanoacetyl)-3-methoxybenzohydrazide
CID 3117668
2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide
CID 176646698
calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate
CID 164512938

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.COC(=O)/C(C#N)=C1\SCC(=O)N1c1c(F)cc(-c2cccc(OC)c2)cc1F.COC(=O)CC#N.
What is the InChIKey of 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?
The InChIKey is DPZBDBYYCRTNGB-MHZTUVSFSA-N. The full InChI is InChI=1S/C20H14F2N2O4S.C4H5NO2.C2H6/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;1-7-4(6)2-3-5;1-2/h3-8H,10H2,1-2H3;2H2,1H3;1-2H3/b19-14-;;.
What are the key properties of 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?
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 has a molecular weight of 545.56 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144675370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).