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

C14H13ClFNO2S — CID 116688223

IUPACtert-butyl 3-(2-chloro-4-fluorophenyl)-1,2-thiazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2ccc(F)cc2Cl)ns1
InChIInChI=1S/C14H13ClFNO2S/c1-14(2,3)19-13(18)12-7-11(17-20-12)9-5-4-8(16)6-10(9)15/h4-7H,1-3H3
InChIKeyDFVMVEFTVPRTCS-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.56
Rot. Bonds2

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

tert-butyl 3-(2-chloro-4-fluorophenyl)-1,2-thiazole-5-carboxylate (PubChem CID 116688223) has the molecular formula C14H13ClFNO2S and a molecular weight of 313.78 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-4-fluorophenyl)-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-4-fluorophenyl)-1,2-thiazole-5-carboxylate
PubChem CID116688223
Molecular FormulaC14H13ClFNO2S
Molecular Weight313.78 g/mol
Exact Mass313.03
IUPAC Nametert-butyl 3-(2-chloro-4-fluorophenyl)-1,2-thiazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2ccc(F)cc2Cl)ns1
InChIInChI=1S/C14H13ClFNO2S/c1-14(2,3)19-13(18)12-7-11(17-20-12)9-5-4-8(16)6-10(9)15/h4-7H,1-3H3
InChIKeyDFVMVEFTVPRTCS-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-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
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
Ethyl 3-[4-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
CID 59212205
Ethyl 3-(4-fluorophenyl)isothiazole-5-carboxylate
CID 68327941
Tert-butyl 2-fluoro-4-[5-(1-hydroxyethyl)-1,2-thiazol-3-yl]benzoate
CID 118508118

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-4-fluorophenyl)-1,2-thiazole-5-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-4-fluorophenyl)-1,2-thiazole-5-carboxylate (CID 116688223) is tert-butyl 3-(2-chloro-4-fluorophenyl)-1,2-thiazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-4-fluorophenyl)-1,2-thiazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-4-fluorophenyl)-1,2-thiazole-5-carboxylate is CC(C)(C)OC(=O)c1cc(-c2ccc(F)cc2Cl)ns1.
What is the InChIKey of tert-butyl 3-(2-chloro-4-fluorophenyl)-1,2-thiazole-5-carboxylate?
The InChIKey is DFVMVEFTVPRTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2S/c1-14(2,3)19-13(18)12-7-11(17-20-12)9-5-4-8(16)6-10(9)15/h4-7H,1-3H3.
What are the key properties of tert-butyl 3-(2-chloro-4-fluorophenyl)-1,2-thiazole-5-carboxylate?
tert-butyl 3-(2-chloro-4-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-(2-chloro-4-fluorophenyl)-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 116688223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).