ethyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate

C9H9F3N2O3S — CID 719081

IUPACethyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(F)(F)F)nc1C
InChIInChI=1S/C9H9F3N2O3S/c1-3-17-6(15)5-4(2)13-8(18-5)14-7(16)9(10,11)12/h3H2,1-2H3,(H,13,14,16)
InChIKeyPWGRJBWAENVFEG-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.13
Rot. Bonds3

About ethyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 719081) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID719081
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Nameethyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(F)(F)F)nc1C
InChIInChI=1S/C9H9F3N2O3S/c1-3-17-6(15)5-4(2)13-8(18-5)14-7(16)9(10,11)12/h3H2,1-2H3,(H,13,14,16)
InChIKeyPWGRJBWAENVFEG-UHFFFAOYSA-N
XLogP2.13
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate (CID 719081) is ethyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C(F)(F)F)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is PWGRJBWAENVFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c1-3-17-6(15)5-4(2)13-8(18-5)14-7(16)9(10,11)12/h3H2,1-2H3,(H,13,14,16).
What are the key properties of ethyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 282.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 719081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).