ethyl 2-(2-aminobutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C11H14F3N3O3S — CID 87955129

IUPACethyl 2-(2-aminobutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(N)CC)nc1C(F)(F)F
InChIInChI=1S/C11H14F3N3O3S/c1-3-5(15)8(18)17-10-16-7(11(12,13)14)6(21-10)9(19)20-4-2/h5H,3-4,15H2,1-2H3,(H,16,17,18)
InChIKeyWVHGMLQXFPRETN-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.01
Rot. Bonds5

About ethyl 2-(2-aminobutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-(2-aminobutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 87955129) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is ethyl 2-(2-aminobutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-aminobutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID87955129
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Nameethyl 2-(2-aminobutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(N)CC)nc1C(F)(F)F
InChIInChI=1S/C11H14F3N3O3S/c1-3-5(15)8(18)17-10-16-7(11(12,13)14)6(21-10)9(19)20-4-2/h5H,3-4,15H2,1-2H3,(H,16,17,18)
InChIKeyWVHGMLQXFPRETN-UHFFFAOYSA-N
XLogP2.01
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminobutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-aminobutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 87955129) is ethyl 2-(2-aminobutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-aminobutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-aminobutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C(N)CC)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(2-aminobutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is WVHGMLQXFPRETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-3-5(15)8(18)17-10-16-7(11(12,13)14)6(21-10)9(19)20-4-2/h5H,3-4,15H2,1-2H3,(H,16,17,18).
What are the key properties of ethyl 2-(2-aminobutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-(2-aminobutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 325.31 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminobutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87955129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).