[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate

C16H14F3N3O4S — CID 8618474

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)c(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)s1
InChIInChI=1S/C16H14F3N3O4S/c1-9-21-12(10-5-3-2-4-6-10)13(27-9)14(24)26-7-11(23)22-15(25)20-8-16(17,18)19/h2-6H,7-8H2,1H3,(H2,20,22,23,25)
InChIKeySNWWTFYJYIPTIS-UHFFFAOYSA-N
MW401.37 g/mol
LogP2.66
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 8618474) has the molecular formula C16H14F3N3O4S and a molecular weight of 401.37 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID8618474
Molecular FormulaC16H14F3N3O4S
Molecular Weight401.37 g/mol
Exact Mass401.07
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)c(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)s1
InChIInChI=1S/C16H14F3N3O4S/c1-9-21-12(10-5-3-2-4-6-10)13(27-9)14(24)26-7-11(23)22-15(25)20-8-16(17,18)19/h2-6H,7-8H2,1H3,(H2,20,22,23,25)
InChIKeySNWWTFYJYIPTIS-UHFFFAOYSA-N
XLogP2.66
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617909
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617906
[2-(2-methoxyethylamino)-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617788
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617753
[2-(2-fluoroanilino)-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617683
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617500
[2-(2,6-diethylanilino)-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617601
[2-(3-chloroanilino)-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617453
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617925
[2-(2-chlorophenyl)-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617882
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618238
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617430

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (CID 8618474) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccccc2)c(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)s1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is SNWWTFYJYIPTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O4S/c1-9-21-12(10-5-3-2-4-6-10)13(27-9)14(24)26-7-11(23)22-15(25)20-8-16(17,18)19/h2-6H,7-8H2,1H3,(H2,20,22,23,25).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 401.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8618474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).