ethyl 5-[2-(trifluoromethoxy)anilino]-1,2,4-thiadiazole-3-carboxylate

C12H10F3N3O3S — CID 90027258

IUPACethyl 5-[2-(trifluoromethoxy)anilino]-1,2,4-thiadiazole-3-carboxylate
SMILESCCOC(=O)c1nsc(Nc2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C12H10F3N3O3S/c1-2-20-10(19)9-17-11(22-18-9)16-7-5-3-4-6-8(7)21-12(13,14)15/h3-6H,2H2,1H3,(H,16,17,18)
InChIKeyDRWVIRIBMVFDEG-UHFFFAOYSA-N
MW333.29 g/mol
LogP3.36
Rot. Bonds5

About ethyl 5-[2-(trifluoromethoxy)anilino]-1,2,4-thiadiazole-3-carboxylate

ethyl 5-[2-(trifluoromethoxy)anilino]-1,2,4-thiadiazole-3-carboxylate (PubChem CID 90027258) has the molecular formula C12H10F3N3O3S and a molecular weight of 333.29 g/mol. Its IUPAC name is ethyl 5-[2-(trifluoromethoxy)anilino]-1,2,4-thiadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(trifluoromethoxy)anilino]-1,2,4-thiadiazole-3-carboxylate
PubChem CID90027258
Molecular FormulaC12H10F3N3O3S
Molecular Weight333.29 g/mol
Exact Mass333.04
IUPAC Nameethyl 5-[2-(trifluoromethoxy)anilino]-1,2,4-thiadiazole-3-carboxylate
SMILESCCOC(=O)c1nsc(Nc2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C12H10F3N3O3S/c1-2-20-10(19)9-17-11(22-18-9)16-7-5-3-4-6-8(7)21-12(13,14)15/h3-6H,2H2,1H3,(H,16,17,18)
InChIKeyDRWVIRIBMVFDEG-UHFFFAOYSA-N
XLogP3.36
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(trifluoromethoxy)anilino]-1,2,4-thiadiazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(trifluoromethoxy)anilino]-1,2,4-thiadiazole-3-carboxylate (CID 90027258) is ethyl 5-[2-(trifluoromethoxy)anilino]-1,2,4-thiadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(trifluoromethoxy)anilino]-1,2,4-thiadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(trifluoromethoxy)anilino]-1,2,4-thiadiazole-3-carboxylate is CCOC(=O)c1nsc(Nc2ccccc2OC(F)(F)F)n1.
What is the InChIKey of ethyl 5-[2-(trifluoromethoxy)anilino]-1,2,4-thiadiazole-3-carboxylate?
The InChIKey is DRWVIRIBMVFDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3S/c1-2-20-10(19)9-17-11(22-18-9)16-7-5-3-4-6-8(7)21-12(13,14)15/h3-6H,2H2,1H3,(H,16,17,18).
What are the key properties of ethyl 5-[2-(trifluoromethoxy)anilino]-1,2,4-thiadiazole-3-carboxylate?
ethyl 5-[2-(trifluoromethoxy)anilino]-1,2,4-thiadiazole-3-carboxylate has a molecular weight of 333.29 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(trifluoromethoxy)anilino]-1,2,4-thiadiazole-3-carboxylate is sourced from PubChem (CID 90027258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).