[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate

C19H11ClF3NO3S — CID 27789181

IUPAC[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESO=C(COC(=O)c1csc(-c2cccc(Cl)c2)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H11ClF3NO3S/c20-14-6-2-4-12(8-14)17-24-15(10-28-17)18(26)27-9-16(25)11-3-1-5-13(7-11)19(21,22)23/h1-8,10H,9H2
InChIKeyITFDBTXBJQYNRF-UHFFFAOYSA-N
MW425.82 g/mol
LogP5.52
Rot. Bonds5

About [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate

[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 27789181) has the molecular formula C19H11ClF3NO3S and a molecular weight of 425.82 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID27789181
Molecular FormulaC19H11ClF3NO3S
Molecular Weight425.82 g/mol
Exact Mass425.01
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESO=C(COC(=O)c1csc(-c2cccc(Cl)c2)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H11ClF3NO3S/c20-14-6-2-4-12(8-14)17-24-15(10-28-17)18(26)27-9-16(25)11-3-1-5-13(7-11)19(21,22)23/h1-8,10H,9H2
InChIKeyITFDBTXBJQYNRF-UHFFFAOYSA-N
XLogP5.52
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.82
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789234
[2-(4-bromophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827232
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789192
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789146
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789125
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789186
[2-(butan-2-ylamino)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827348
[2-(3-fluorophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 8807138
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 7860078
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2459819
(4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 134052740
(2-propyl-1,3-thiazol-4-yl)methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55570096

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 27789181) is [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate is O=C(COC(=O)c1csc(-c2cccc(Cl)c2)n1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is ITFDBTXBJQYNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3NO3S/c20-14-6-2-4-12(8-14)17-24-15(10-28-17)18(26)27-9-16(25)11-3-1-5-13(7-11)19(21,22)23/h1-8,10H,9H2.
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 425.82 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 27789181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).