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

C14H13ClFNO2S — CID 116688241

IUPACtert-butyl 3-(3-chloro-2-fluorophenyl)-1,2-thiazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2cccc(Cl)c2F)ns1
InChIInChI=1S/C14H13ClFNO2S/c1-14(2,3)19-13(18)11-7-10(17-20-11)8-5-4-6-9(15)12(8)16/h4-7H,1-3H3
InChIKeyIARGHACSGNEMOO-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.56
Rot. Bonds2

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

tert-butyl 3-(3-chloro-2-fluorophenyl)-1,2-thiazole-5-carboxylate (PubChem CID 116688241) has the molecular formula C14H13ClFNO2S and a molecular weight of 313.78 g/mol. Its IUPAC name is tert-butyl 3-(3-chloro-2-fluorophenyl)-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chloro-2-fluorophenyl)-1,2-thiazole-5-carboxylate
PubChem CID116688241
Molecular FormulaC14H13ClFNO2S
Molecular Weight313.78 g/mol
Exact Mass313.03
IUPAC Nametert-butyl 3-(3-chloro-2-fluorophenyl)-1,2-thiazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2cccc(Cl)c2F)ns1
InChIInChI=1S/C14H13ClFNO2S/c1-14(2,3)19-13(18)11-7-10(17-20-11)8-5-4-6-9(15)12(8)16/h4-7H,1-3H3
InChIKeyIARGHACSGNEMOO-UHFFFAOYSA-N
XLogP4.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-Dichlorophenyl)-1,2-thiazole-5-carboxylic acid
CID 65813927
3-(3-Chlorophenyl)-1,2-thiazole-5-carboxylic acid
CID 13073230
Methyl 4-chloro-3-(3-fluorophenyl)-1,2-thiazole-5-carboxylate
CID 85834642
Ethyl 3-phenylisothiazole-5-carboxylate
CID 11195656
Dimethyl 3-(m-chlorophenyl)-4,5-isothiazoledicarboxylate
CID 12437412
Methyl 4-amino-3-(3-chlorophenyl)-1,2-thiazole-5-carboxylate
CID 13073200
Methyl 3-phenyl-1,2-thiazole-5-carboxylate
CID 13723255
Methyl 3-(3-trifluoromethylphenyl)-5-isothiazolecarboxylate
CID 13073224
Methyl 4-chloro-3-[3-(trifluoromethyl)phenyl]-5-isothiazolecarboxylate
CID 13073233
4-Chloro-3-(3-fluorophenyl)-1,2-thiazole-5-carboxylic acid
CID 13073237
4-Chloro-3-(4-fluorophenyl)-1,2-thiazole-5-carboxylic acid
CID 13073239
Ethyl 3-(2-fluorophenyl)isothiazole-5-carboxylate
CID 22437348

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chloro-2-fluorophenyl)-1,2-thiazole-5-carboxylate?
The IUPAC name of tert-butyl 3-(3-chloro-2-fluorophenyl)-1,2-thiazole-5-carboxylate (CID 116688241) is tert-butyl 3-(3-chloro-2-fluorophenyl)-1,2-thiazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-chloro-2-fluorophenyl)-1,2-thiazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(3-chloro-2-fluorophenyl)-1,2-thiazole-5-carboxylate is CC(C)(C)OC(=O)c1cc(-c2cccc(Cl)c2F)ns1.
What is the InChIKey of tert-butyl 3-(3-chloro-2-fluorophenyl)-1,2-thiazole-5-carboxylate?
The InChIKey is IARGHACSGNEMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2S/c1-14(2,3)19-13(18)11-7-10(17-20-11)8-5-4-6-9(15)12(8)16/h4-7H,1-3H3.
What are the key properties of tert-butyl 3-(3-chloro-2-fluorophenyl)-1,2-thiazole-5-carboxylate?
tert-butyl 3-(3-chloro-2-fluorophenyl)-1,2-thiazole-5-carboxylate has a molecular weight of 313.78 g/mol, XLogP of 4.56, 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-chloro-2-fluorophenyl)-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 116688241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).