methyl 2-cyano-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetate

C13H8F2N2O2S — CID 54303231

IUPACmethyl 2-cyano-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetate
SMILESCOC(=O)C(C#N)c1nc(-c2c(F)cccc2F)cs1
InChIInChI=1S/C13H8F2N2O2S/c1-19-13(18)7(5-16)12-17-10(6-20-12)11-8(14)3-2-4-9(11)15/h2-4,6-7H,1H3
InChIKeySFRUUFHDSHIGPE-UHFFFAOYSA-N
MW294.28 g/mol
LogP2.87
Rot. Bonds3

About methyl 2-cyano-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetate

methyl 2-cyano-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetate (PubChem CID 54303231) has the molecular formula C13H8F2N2O2S and a molecular weight of 294.28 g/mol. Its IUPAC name is methyl 2-cyano-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetate
PubChem CID54303231
Molecular FormulaC13H8F2N2O2S
Molecular Weight294.28 g/mol
Exact Mass294.03
IUPAC Namemethyl 2-cyano-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetate
SMILESCOC(=O)C(C#N)c1nc(-c2c(F)cccc2F)cs1
InChIInChI=1S/C13H8F2N2O2S/c1-19-13(18)7(5-16)12-17-10(6-20-12)11-8(14)3-2-4-9(11)15/h2-4,6-7H,1H3
InChIKeySFRUUFHDSHIGPE-UHFFFAOYSA-N
XLogP2.87
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-oxohexanenitrile
CID 95245251
2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]propan-1-amine
CID 62651320
cyclopropyl-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methanamine
CID 61337248
methyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate
CID 146625013
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8942919
N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 39038759
3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 86981877
methyl 2-[[(2R)-2-cyano-2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetyl]amino]benzoate
CID 97253789
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate
CID 8876280
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-chloro-2-fluorobenzoate
CID 8619860
(2S)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070615
(2R)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070616

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetate?
The IUPAC name of methyl 2-cyano-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetate (CID 54303231) is methyl 2-cyano-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetate.
What is the SMILES notation for methyl 2-cyano-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetate?
The canonical SMILES for methyl 2-cyano-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetate is COC(=O)C(C#N)c1nc(-c2c(F)cccc2F)cs1.
What is the InChIKey of methyl 2-cyano-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetate?
The InChIKey is SFRUUFHDSHIGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O2S/c1-19-13(18)7(5-16)12-17-10(6-20-12)11-8(14)3-2-4-9(11)15/h2-4,6-7H,1H3.
What are the key properties of methyl 2-cyano-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetate?
methyl 2-cyano-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetate has a molecular weight of 294.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetate is sourced from PubChem (CID 54303231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).