methyl (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylate

C13H13F2NO2S — CID 57191071

IUPACmethyl (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
SMILESCOC(=O)[C@]1(C)CSC(Cc2cc(F)cc(F)c2)=N1
InChIInChI=1S/C13H13F2NO2S/c1-13(12(17)18-2)7-19-11(16-13)5-8-3-9(14)6-10(15)4-8/h3-4,6H,5,7H2,1-2H3/t13-/m0/s1
InChIKeyGXVNNQKEKJJYQL-ZDUSSCGKSA-N
MW285.31 g/mol
LogP2.58
Rot. Bonds3

About methyl (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylate

methyl (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylate (PubChem CID 57191071) has the molecular formula C13H13F2NO2S and a molecular weight of 285.31 g/mol. Its IUPAC name is methyl (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
PubChem CID57191071
Molecular FormulaC13H13F2NO2S
Molecular Weight285.31 g/mol
Exact Mass285.06
IUPAC Namemethyl (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
SMILESCOC(=O)[C@]1(C)CSC(Cc2cc(F)cc(F)c2)=N1
InChIInChI=1S/C13H13F2NO2S/c1-13(12(17)18-2)7-19-11(16-13)5-8-3-9(14)6-10(15)4-8/h3-4,6H,5,7H2,1-2H3/t13-/m0/s1
InChIKeyGXVNNQKEKJJYQL-ZDUSSCGKSA-N
XLogP2.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylate (CID 57191071) is methyl (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylate is COC(=O)[C@]1(C)CSC(Cc2cc(F)cc(F)c2)=N1.
What is the InChIKey of methyl (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The InChIKey is GXVNNQKEKJJYQL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H13F2NO2S/c1-13(12(17)18-2)7-19-11(16-13)5-8-3-9(14)6-10(15)4-8/h3-4,6H,5,7H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
methyl (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylate has a molecular weight of 285.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 57191071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).