methyl 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate

C9H8F3NO3S — CID 106696458

IUPACmethyl 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(CC(F)(F)F)sc1C(C)=O
InChIInChI=1S/C9H8F3NO3S/c1-4(14)7-6(8(15)16-2)13-5(17-7)3-9(10,11)12/h3H2,1-2H3
InChIKeyGQJPNAHKKWCBRT-UHFFFAOYSA-N
MW267.23 g/mol
LogP2.24
Rot. Bonds3

About methyl 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate (PubChem CID 106696458) has the molecular formula C9H8F3NO3S and a molecular weight of 267.23 g/mol. Its IUPAC name is methyl 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate
PubChem CID106696458
Molecular FormulaC9H8F3NO3S
Molecular Weight267.23 g/mol
Exact Mass267.02
IUPAC Namemethyl 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(CC(F)(F)F)sc1C(C)=O
InChIInChI=1S/C9H8F3NO3S/c1-4(14)7-6(8(15)16-2)13-5(17-7)3-9(10,11)12/h3H2,1-2H3
InChIKeyGQJPNAHKKWCBRT-UHFFFAOYSA-N
XLogP2.24
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate (CID 106696458) is methyl 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(CC(F)(F)F)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is GQJPNAHKKWCBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3S/c1-4(14)7-6(8(15)16-2)13-5(17-7)3-9(10,11)12/h3H2,1-2H3.
What are the key properties of methyl 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 267.23 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).