methyl 4-(difluoromethyl)-1,3-thiazole-2-carboxylate

C6H5F2NO2S — CID 23178460

IUPACmethyl 4-(difluoromethyl)-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1nc(C(F)F)cs1
InChIInChI=1S/C6H5F2NO2S/c1-11-6(10)5-9-3(2-12-5)4(7)8/h2,4H,1H3
InChIKeyYKRIJFVBCBDMOU-UHFFFAOYSA-N
MW193.17 g/mol
LogP1.87
Rot. Bonds2

About methyl 4-(difluoromethyl)-1,3-thiazole-2-carboxylate

methyl 4-(difluoromethyl)-1,3-thiazole-2-carboxylate (PubChem CID 23178460) has the molecular formula C6H5F2NO2S and a molecular weight of 193.17 g/mol. Its IUPAC name is methyl 4-(difluoromethyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(difluoromethyl)-1,3-thiazole-2-carboxylate
PubChem CID23178460
Molecular FormulaC6H5F2NO2S
Molecular Weight193.17 g/mol
Exact Mass193.00
IUPAC Namemethyl 4-(difluoromethyl)-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1nc(C(F)F)cs1
InChIInChI=1S/C6H5F2NO2S/c1-11-6(10)5-9-3(2-12-5)4(7)8/h2,4H,1H3
InChIKeyYKRIJFVBCBDMOU-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

4-Methyl-1,3-thiazole-2-carboxylic acid
CID 22499336
Ethyl 4-methyl-1,3-thiazole-2-carboxylate
CID 567306
Methyl 4-methylthiazole-2-carboxylate
CID 11435075
Ethyl 4-(chloromethyl)-1,3-thiazole-2-carboxylate
CID 10822129
Ethyl 2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 20079591
Ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate
CID 43558808
Methyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate
CID 121307713
Methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
Ethyl 4-(acetoxymethyl)thiazole-2-carboxylate
CID 67025539
Sodium 4-ethylthiazole-2-carboxylate
CID 129011170
(4-Methyl-1,3-thiazol-2-yl)methyl acetate
CID 60014994
4-(Trifluoromethyl)thiazole-2-carboxylic acid
CID 18673010

Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 4-(difluoromethyl)-1,3-thiazole-2-carboxylate (CID 23178460) is methyl 4-(difluoromethyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 4-(difluoromethyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 4-(difluoromethyl)-1,3-thiazole-2-carboxylate is COC(=O)c1nc(C(F)F)cs1.
What is the InChIKey of methyl 4-(difluoromethyl)-1,3-thiazole-2-carboxylate?
The InChIKey is YKRIJFVBCBDMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2NO2S/c1-11-6(10)5-9-3(2-12-5)4(7)8/h2,4H,1H3.
What are the key properties of methyl 4-(difluoromethyl)-1,3-thiazole-2-carboxylate?
methyl 4-(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 4-(difluoromethyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 23178460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).