methyl 5-(difluoromethyl)-1,3-thiazole-2-carboxylate

C6H5F2NO2S — CID 168885392

IUPACmethyl 5-(difluoromethyl)-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1ncc(C(F)F)s1
InChIInChI=1S/C6H5F2NO2S/c1-11-6(10)5-9-2-3(12-5)4(7)8/h2,4H,1H3
InChIKeyGEHARHNDPCQSNH-UHFFFAOYSA-N
MW193.17 g/mol
LogP1.87
Rot. Bonds2

About methyl 5-(difluoromethyl)-1,3-thiazole-2-carboxylate

methyl 5-(difluoromethyl)-1,3-thiazole-2-carboxylate (PubChem CID 168885392) has the molecular formula C6H5F2NO2S and a molecular weight of 193.17 g/mol. Its IUPAC name is methyl 5-(difluoromethyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(difluoromethyl)-1,3-thiazole-2-carboxylate
PubChem CID168885392
Molecular FormulaC6H5F2NO2S
Molecular Weight193.17 g/mol
Exact Mass193.00
IUPAC Namemethyl 5-(difluoromethyl)-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1ncc(C(F)F)s1
InChIInChI=1S/C6H5F2NO2S/c1-11-6(10)5-9-2-3(12-5)4(7)8/h2,4H,1H3
InChIKeyGEHARHNDPCQSNH-UHFFFAOYSA-N
XLogP1.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methyl-1,3-thiazole-2-carboxylic acid
CID 21877349
Ethyl 5-ethyl-1,3-thiazole-2-carboxylate
CID 20775037
Ethyl 5-(bromomethyl)thiazole-2-carboxylate
CID 49757954
Ethyl 5-(chloromethyl)-1,3-thiazole-2-carboxylate
CID 65577036
Ethyl 5-formyl-1,3-thiazole-2-carboxylate
CID 89313391
Methyl 5-(bromomethyl)-1,3-thiazole-2-carboxylate
CID 91756886
Lithium 5-(difluoromethyl)-1,3-thiazole-2-carboxylate
CID 137935297
Lithium(1+) ion 5-ethyl-1,3-thiazole-2-carboxylate
CID 75480690
Lithium 5-(trifluoromethyl)-1,3-thiazole-2-carboxylate
CID 132371517
2,2,2-Trifluoro-1-(5-methylthiazol-2-yl)ethanone
CID 59693882
Ethyl 5-(trifluoromethyl)thiazole-2-carboxylate
CID 68586933
5-(Difluoromethyl)-1,3-thiazole-2-carboxylic acid
CID 84656749

Frequently Asked Questions

What is the IUPAC name of methyl 5-(difluoromethyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 5-(difluoromethyl)-1,3-thiazole-2-carboxylate (CID 168885392) is methyl 5-(difluoromethyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(difluoromethyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 5-(difluoromethyl)-1,3-thiazole-2-carboxylate is COC(=O)c1ncc(C(F)F)s1.
What is the InChIKey of methyl 5-(difluoromethyl)-1,3-thiazole-2-carboxylate?
The InChIKey is GEHARHNDPCQSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2NO2S/c1-11-6(10)5-9-2-3(12-5)4(7)8/h2,4H,1H3.
What are the key properties of methyl 5-(difluoromethyl)-1,3-thiazole-2-carboxylate?
methyl 5-(difluoromethyl)-1,3-thiazole-2-carboxylate has a molecular weight of 193.17 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(difluoromethyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 168885392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).