(4-methyl-1,3-thiazol-2-yl)methyl 3,4-difluorobenzoate

C12H9F2NO2S — CID 71987483

IUPAC(4-methyl-1,3-thiazol-2-yl)methyl 3,4-difluorobenzoate
SMILESCc1csc(COC(=O)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H9F2NO2S/c1-7-6-18-11(15-7)5-17-12(16)8-2-3-9(13)10(14)4-8/h2-4,6H,5H2,1H3
InChIKeyWCGGZNJHZDTBFP-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.09
Rot. Bonds3

About (4-methyl-1,3-thiazol-2-yl)methyl 3,4-difluorobenzoate

(4-methyl-1,3-thiazol-2-yl)methyl 3,4-difluorobenzoate (PubChem CID 71987483) has the molecular formula C12H9F2NO2S and a molecular weight of 269.27 g/mol. Its IUPAC name is (4-methyl-1,3-thiazol-2-yl)methyl 3,4-difluorobenzoate.

Molecular Properties

Compound Name(4-methyl-1,3-thiazol-2-yl)methyl 3,4-difluorobenzoate
PubChem CID71987483
Molecular FormulaC12H9F2NO2S
Molecular Weight269.27 g/mol
Exact Mass269.03
IUPAC Name(4-methyl-1,3-thiazol-2-yl)methyl 3,4-difluorobenzoate
SMILESCc1csc(COC(=O)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H9F2NO2S/c1-7-6-18-11(15-7)5-17-12(16)8-2-3-9(13)10(14)4-8/h2-4,6H,5H2,1H3
InChIKeyWCGGZNJHZDTBFP-UHFFFAOYSA-N
XLogP3.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-thiazol-2-yl)methyl 3,4-difluorobenzoate?
The IUPAC name of (4-methyl-1,3-thiazol-2-yl)methyl 3,4-difluorobenzoate (CID 71987483) is (4-methyl-1,3-thiazol-2-yl)methyl 3,4-difluorobenzoate.
What is the SMILES notation for (4-methyl-1,3-thiazol-2-yl)methyl 3,4-difluorobenzoate?
The canonical SMILES for (4-methyl-1,3-thiazol-2-yl)methyl 3,4-difluorobenzoate is Cc1csc(COC(=O)c2ccc(F)c(F)c2)n1.
What is the InChIKey of (4-methyl-1,3-thiazol-2-yl)methyl 3,4-difluorobenzoate?
The InChIKey is WCGGZNJHZDTBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO2S/c1-7-6-18-11(15-7)5-17-12(16)8-2-3-9(13)10(14)4-8/h2-4,6H,5H2,1H3.
What are the key properties of (4-methyl-1,3-thiazol-2-yl)methyl 3,4-difluorobenzoate?
(4-methyl-1,3-thiazol-2-yl)methyl 3,4-difluorobenzoate has a molecular weight of 269.27 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-thiazol-2-yl)methyl 3,4-difluorobenzoate is sourced from PubChem (CID 71987483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).