ethyl 3-methyl-5-(2,2,2-trifluoroethylamino)-1,2-thiazole-4-carboxylate

C9H11F3N2O2S — CID 79376265

IUPACethyl 3-methyl-5-(2,2,2-trifluoroethylamino)-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1NCC(F)(F)F
InChIInChI=1S/C9H11F3N2O2S/c1-3-16-8(15)6-5(2)14-17-7(6)13-4-9(10,11)12/h13H,3-4H2,1-2H3
InChIKeyJPNXWSWDKMBQGW-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.60
Rot. Bonds4

About ethyl 3-methyl-5-(2,2,2-trifluoroethylamino)-1,2-thiazole-4-carboxylate

ethyl 3-methyl-5-(2,2,2-trifluoroethylamino)-1,2-thiazole-4-carboxylate (PubChem CID 79376265) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is ethyl 3-methyl-5-(2,2,2-trifluoroethylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(2,2,2-trifluoroethylamino)-1,2-thiazole-4-carboxylate
PubChem CID79376265
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Nameethyl 3-methyl-5-(2,2,2-trifluoroethylamino)-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1NCC(F)(F)F
InChIInChI=1S/C9H11F3N2O2S/c1-3-16-8(15)6-5(2)14-17-7(6)13-4-9(10,11)12/h13H,3-4H2,1-2H3
InChIKeyJPNXWSWDKMBQGW-UHFFFAOYSA-N
XLogP2.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-(2,2,2-trifluoroethylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-methyl-5-(2,2,2-trifluoroethylamino)-1,2-thiazole-4-carboxylate (CID 79376265) is ethyl 3-methyl-5-(2,2,2-trifluoroethylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-(2,2,2-trifluoroethylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-(2,2,2-trifluoroethylamino)-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(C)nsc1NCC(F)(F)F.
What is the InChIKey of ethyl 3-methyl-5-(2,2,2-trifluoroethylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is JPNXWSWDKMBQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-3-16-8(15)6-5(2)14-17-7(6)13-4-9(10,11)12/h13H,3-4H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-(2,2,2-trifluoroethylamino)-1,2-thiazole-4-carboxylate?
ethyl 3-methyl-5-(2,2,2-trifluoroethylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 268.26 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(2,2,2-trifluoroethylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 79376265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).