(2-methyl-1,3-thiazol-4-yl)methyl 4-(difluoromethylsulfonyl)benzoate

C13H11F2NO4S2 — CID 2499484

IUPAC(2-methyl-1,3-thiazol-4-yl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESCc1nc(COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cs1
InChIInChI=1S/C13H11F2NO4S2/c1-8-16-10(7-21-8)6-20-12(17)9-2-4-11(5-3-9)22(18,19)13(14)15/h2-5,7,13H,6H2,1H3
InChIKeyUEZGJLPZXOOJLA-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.80
Rot. Bonds5

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

(2-methyl-1,3-thiazol-4-yl)methyl 4-(difluoromethylsulfonyl)benzoate (PubChem CID 2499484) has the molecular formula C13H11F2NO4S2 and a molecular weight of 347.36 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)methyl 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl)methyl 4-(difluoromethylsulfonyl)benzoate
PubChem CID2499484
Molecular FormulaC13H11F2NO4S2
Molecular Weight347.36 g/mol
Exact Mass347.01
IUPAC Name(2-methyl-1,3-thiazol-4-yl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESCc1nc(COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cs1
InChIInChI=1S/C13H11F2NO4S2/c1-8-16-10(7-21-8)6-20-12(17)9-2-4-11(5-3-9)22(18,19)13(14)15/h2-5,7,13H,6H2,1H3
InChIKeyUEZGJLPZXOOJLA-UHFFFAOYSA-N
XLogP2.80
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate
CID 16513311
(2-methyl-1,3-thiazol-4-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2595353
(2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 7725960
ethyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate
CID 47044569
(2-methyl-1,3-thiazol-4-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678347
(2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556797
(2-methyl-1,3-thiazol-4-yl)methyl 4-amino-2-methylbenzoate
CID 64982506
(2-methyl-1,3-thiazol-4-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577675
(3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 9096959
methyl 5-[[4-(difluoromethylsulfonyl)benzoyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7679809
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate
CID 30811015
(2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 9457780

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 4-(difluoromethylsulfonyl)benzoate (CID 2499484) is (2-methyl-1,3-thiazol-4-yl)methyl 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)methyl 4-(difluoromethylsulfonyl)benzoate is Cc1nc(COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cs1.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is UEZGJLPZXOOJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO4S2/c1-8-16-10(7-21-8)6-20-12(17)9-2-4-11(5-3-9)22(18,19)13(14)15/h2-5,7,13H,6H2,1H3.
What are the key properties of (2-methyl-1,3-thiazol-4-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
(2-methyl-1,3-thiazol-4-yl)methyl 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 347.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl)methyl 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 2499484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).