ethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C13H9ClF3NO2S — CID 96536531

IUPACethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2Cl)nc1C(F)(F)F
InChIInChI=1S/C13H9ClF3NO2S/c1-2-20-12(19)9-10(13(15,16)17)18-11(21-9)7-5-3-4-6-8(7)14/h3-6H,2H2,1H3
InChIKeyINNYSOXTVNPITD-UHFFFAOYSA-N
MW335.73 g/mol
LogP4.66
Rot. Bonds3

About ethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 96536531) has the molecular formula C13H9ClF3NO2S and a molecular weight of 335.73 g/mol. Its IUPAC name is ethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID96536531
Molecular FormulaC13H9ClF3NO2S
Molecular Weight335.73 g/mol
Exact Mass335.00
IUPAC Nameethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2Cl)nc1C(F)(F)F
InChIInChI=1S/C13H9ClF3NO2S/c1-2-20-12(19)9-10(13(15,16)17)18-11(21-9)7-5-3-4-6-8(7)14/h3-6H,2H2,1H3
InChIKeyINNYSOXTVNPITD-UHFFFAOYSA-N
XLogP4.66
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.73
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-chlorophenyl)-4-hydroxy-1,3-thiazole-5-carboxylate
CID 2737429
ethyl 2-phenyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;2-methyl-1,3-dioxolane
CID 90795014
ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930233
ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 122377273
2-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82276870
ethyl 5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 116526140
ethyl 5-(2-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylate
CID 22437391
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84558528
ethyl 5-chloro-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133097674
ethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 53404567
ethyl 2-(2-methylphenyl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 86277528
ethyl 2-(3-cyano-1H-indol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 68753632

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 96536531) is ethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccccc2Cl)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is INNYSOXTVNPITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO2S/c1-2-20-12(19)9-10(13(15,16)17)18-11(21-9)7-5-3-4-6-8(7)14/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 335.73 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 96536531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).