ethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate

C8H10F3N3O2S — CID 107304838

IUPACethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
SMILESCCOC(=O)C(C)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H10F3N3O2S/c1-3-16-5(15)4(2)12-7-13-6(14-17-7)8(9,10)11/h4H,3H2,1-2H3,(H,12,13,14)
InChIKeyKMGWBTVWYPKYQC-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.92
Rot. Bonds4

About ethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate

ethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate (PubChem CID 107304838) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is ethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
PubChem CID107304838
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Nameethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
SMILESCCOC(=O)C(C)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H10F3N3O2S/c1-3-16-5(15)4(2)12-7-13-6(14-17-7)8(9,10)11/h4H,3H2,1-2H3,(H,12,13,14)
InChIKeyKMGWBTVWYPKYQC-UHFFFAOYSA-N
XLogP1.92
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
CID 19019766
N-propan-2-yl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine
CID 103476988
N-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine
CID 103476989
N-(2-methoxyethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine
CID 103476994
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304267
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304268
Methyl 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate
CID 107304304
Ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate
CID 107304357
3-Methoxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304405
N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304659
Methyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
CID 107304678
Methyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 107304713

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The IUPAC name of ethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate (CID 107304838) is ethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The canonical SMILES for ethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate is CCOC(=O)C(C)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of ethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The InChIKey is KMGWBTVWYPKYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c1-3-16-5(15)4(2)12-7-13-6(14-17-7)8(9,10)11/h4H,3H2,1-2H3,(H,12,13,14).
What are the key properties of ethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
ethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate has a molecular weight of 269.25 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate is sourced from PubChem (CID 107304838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).