methyl (2Z)-2-cyano-2-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C13H9FN2O3S — CID 129012054

IUPACmethyl (2Z)-2-cyano-2-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCOC(=O)/C(C#N)=C1\SCC(=O)N1c1ccccc1F
InChIInChI=1S/C13H9FN2O3S/c1-19-13(18)8(6-15)12-16(11(17)7-20-12)10-5-3-2-4-9(10)14/h2-5H,7H2,1H3/b12-8-
InChIKeyHTTRHNVVYSAQQD-WQLSENKSSA-N
MW292.29 g/mol
LogP1.81
Rot. Bonds2

About methyl (2Z)-2-cyano-2-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

methyl (2Z)-2-cyano-2-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 129012054) has the molecular formula C13H9FN2O3S and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl (2Z)-2-cyano-2-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-cyano-2-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID129012054
Molecular FormulaC13H9FN2O3S
Molecular Weight292.29 g/mol
Exact Mass292.03
IUPAC Namemethyl (2Z)-2-cyano-2-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCOC(=O)/C(C#N)=C1\SCC(=O)N1c1ccccc1F
InChIInChI=1S/C13H9FN2O3S/c1-19-13(18)8(6-15)12-16(11(17)7-20-12)10-5-3-2-4-9(10)14/h2-5H,7H2,1H3/b12-8-
InChIKeyHTTRHNVVYSAQQD-WQLSENKSSA-N
XLogP1.81
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Ethyl 2-cyano-2-(3-ethyl-5-((2-fluorophenylamino)methylene)-4-oxothiazolidin-2-ylidene)acetate
CID 44579008
methyl (2Z)-2-[3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 124219453
ethyl (2E)-cyano[5-(2-hydroxyethyl)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]ethanoate
CID 661665
methyl (2E)-{(2Z)-2-[1-cyano-2-oxo-2-(piperidin-1-yl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene}ethanoate
CID 1862881
(Z)-ethyl 2-((E)-2-(1-cyano-2-(methylamino)-2-oxoethylidene)-4-oxo-3-phenylthiazolidin-5-ylidene)acetate
CID 1867503
(E)-methyl 2-((Z)-2-(1-cyano-2-(methylamino)-2-oxoethylidene)-4-oxo-3-phenylthiazolidin-5-ylidene)acetate
CID 1868305
(E)-ethyl 2-cyano-2-((Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenylthiazolidin-2-ylidene)acetate
CID 7005958
(Z)-ethyl 2-((E)-2-(2-amino-1-cyano-2-oxoethylidene)-4-oxo-3-phenylthiazolidin-5-ylidene)acetate
CID 951448
methyl (2Z)-2-cyano-2-[3-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 144675343
methyl (2Z)-2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 144675358
(E)-methyl 2-cyano-2-(4-methyl-3-phenylthiazol-2(3H)-ylidene)acetate
CID 660577
ethyl (2E)-cyano[5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]ethanoate
CID 665433

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-cyano-2-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-cyano-2-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 129012054) is methyl (2Z)-2-cyano-2-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-cyano-2-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-cyano-2-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate is COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccccc1F.
What is the InChIKey of methyl (2Z)-2-cyano-2-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is HTTRHNVVYSAQQD-WQLSENKSSA-N. The full InChI is InChI=1S/C13H9FN2O3S/c1-19-13(18)8(6-15)12-16(11(17)7-20-12)10-5-3-2-4-9(10)14/h2-5H,7H2,1H3/b12-8-.
What are the key properties of methyl (2Z)-2-cyano-2-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
methyl (2Z)-2-cyano-2-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 292.29 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-cyano-2-[3-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 129012054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).