tert-butyl 3-(2,4-difluorophenyl)-1,2-thiazole-5-carboxylate

C14H13F2NO2S — CID 116688226

IUPACtert-butyl 3-(2,4-difluorophenyl)-1,2-thiazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2ccc(F)cc2F)ns1
InChIInChI=1S/C14H13F2NO2S/c1-14(2,3)19-13(18)12-7-11(17-20-12)9-5-4-8(15)6-10(9)16/h4-7H,1-3H3
InChIKeyYYQOSAZHPWWSGR-UHFFFAOYSA-N
MW297.33 g/mol
LogP4.04
Rot. Bonds2

About tert-butyl 3-(2,4-difluorophenyl)-1,2-thiazole-5-carboxylate

tert-butyl 3-(2,4-difluorophenyl)-1,2-thiazole-5-carboxylate (PubChem CID 116688226) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is tert-butyl 3-(2,4-difluorophenyl)-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,4-difluorophenyl)-1,2-thiazole-5-carboxylate
PubChem CID116688226
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC Nametert-butyl 3-(2,4-difluorophenyl)-1,2-thiazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2ccc(F)cc2F)ns1
InChIInChI=1S/C14H13F2NO2S/c1-14(2,3)19-13(18)12-7-11(17-20-12)9-5-4-8(15)6-10(9)16/h4-7H,1-3H3
InChIKeyYYQOSAZHPWWSGR-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

Ethyl 4-amino-3-(4-fluorophenyl)-1,2-thiazole-5-carboxylate
CID 647033
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
Methyl 4-amino-3-(3-fluorophenyl)-1,2-thiazole-5-carboxylate
CID 13073190
Dimethyl 3-phenylisothiazole-4,5-dicarboxylate
CID 11033155
Methyl 4-amino-3-(4-fluorophenyl)-1,2-thiazole-5-carboxylate
CID 13073191
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,4-difluorophenyl)-1,2-thiazole-5-carboxylate?
The IUPAC name of tert-butyl 3-(2,4-difluorophenyl)-1,2-thiazole-5-carboxylate (CID 116688226) is tert-butyl 3-(2,4-difluorophenyl)-1,2-thiazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,4-difluorophenyl)-1,2-thiazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(2,4-difluorophenyl)-1,2-thiazole-5-carboxylate is CC(C)(C)OC(=O)c1cc(-c2ccc(F)cc2F)ns1.
What is the InChIKey of tert-butyl 3-(2,4-difluorophenyl)-1,2-thiazole-5-carboxylate?
The InChIKey is YYQOSAZHPWWSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S/c1-14(2,3)19-13(18)12-7-11(17-20-12)9-5-4-8(15)6-10(9)16/h4-7H,1-3H3.
What are the key properties of tert-butyl 3-(2,4-difluorophenyl)-1,2-thiazole-5-carboxylate?
tert-butyl 3-(2,4-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-(2,4-difluorophenyl)-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 116688226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).