tert-butyl 3-(3,5-difluorophenyl)-1,2-thiazole-5-carboxylate

C14H13F2NO2S — CID 116688225

IUPACtert-butyl 3-(3,5-difluorophenyl)-1,2-thiazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2cc(F)cc(F)c2)ns1
InChIInChI=1S/C14H13F2NO2S/c1-14(2,3)19-13(18)12-7-11(17-20-12)8-4-9(15)6-10(16)5-8/h4-7H,1-3H3
InChIKeyMMECYCGEWNSGPH-UHFFFAOYSA-N
MW297.33 g/mol
LogP4.04
Rot. Bonds2

About tert-butyl 3-(3,5-difluorophenyl)-1,2-thiazole-5-carboxylate

tert-butyl 3-(3,5-difluorophenyl)-1,2-thiazole-5-carboxylate (PubChem CID 116688225) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is tert-butyl 3-(3,5-difluorophenyl)-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,5-difluorophenyl)-1,2-thiazole-5-carboxylate
PubChem CID116688225
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC Nametert-butyl 3-(3,5-difluorophenyl)-1,2-thiazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2cc(F)cc(F)c2)ns1
InChIInChI=1S/C14H13F2NO2S/c1-14(2,3)19-13(18)12-7-11(17-20-12)8-4-9(15)6-10(16)5-8/h4-7H,1-3H3
InChIKeyMMECYCGEWNSGPH-UHFFFAOYSA-N
XLogP4.04
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Phenyl-1,2-thiazole-5-carboxylic acid
CID 20265390
5-Isothiazolecarboxylic acid, 3-(3-(trifluoromethyl)phenyl)-
CID 3067924
3-(3-Methylphenyl)-1,2-thiazole-5-carboxylic acid
CID 53337397
3-(p-Tolyl)isothiazole-5-carboxylic acid
CID 56766699
Dimethyl 3-(2-fluorophenyl)-1,2-thiazole-4,5-dicarboxylate
CID 12437408
Methyl 4-chloro-3-(3-fluorophenyl)-1,2-thiazole-5-carboxylate
CID 85834642
Ethyl 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
CID 134908004
Ethyl 3-phenylisothiazole-5-carboxylate
CID 11195656
Methyl 3-phenyl-1,2-thiazole-5-carboxylate
CID 13723255
Methyl 3-(3-trifluoromethylphenyl)-5-isothiazolecarboxylate
CID 13073224
Methyl 4-fluoro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
CID 13073251
Ethyl 3-(2-fluorophenyl)isothiazole-5-carboxylate
CID 22437348

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,5-difluorophenyl)-1,2-thiazole-5-carboxylate?
The IUPAC name of tert-butyl 3-(3,5-difluorophenyl)-1,2-thiazole-5-carboxylate (CID 116688225) is tert-butyl 3-(3,5-difluorophenyl)-1,2-thiazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,5-difluorophenyl)-1,2-thiazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(3,5-difluorophenyl)-1,2-thiazole-5-carboxylate is CC(C)(C)OC(=O)c1cc(-c2cc(F)cc(F)c2)ns1.
What is the InChIKey of tert-butyl 3-(3,5-difluorophenyl)-1,2-thiazole-5-carboxylate?
The InChIKey is MMECYCGEWNSGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S/c1-14(2,3)19-13(18)12-7-11(17-20-12)8-4-9(15)6-10(16)5-8/h4-7H,1-3H3.
What are the key properties of tert-butyl 3-(3,5-difluorophenyl)-1,2-thiazole-5-carboxylate?
tert-butyl 3-(3,5-difluorophenyl)-1,2-thiazole-5-carboxylate has a molecular weight of 297.33 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,5-difluorophenyl)-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 116688225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).