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

C12H8ClF3N2O3S — CID 21018911

IUPACethyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(OC(F)(F)F)c(Cl)c2)ns1
InChIInChI=1S/C12H8ClF3N2O3S/c1-2-20-11(19)10-17-9(18-22-10)6-3-4-8(7(13)5-6)21-12(14,15)16/h3-5H,2H2,1H3
InChIKeyBLOUNHSLWIMQDC-UHFFFAOYSA-N
MW352.72 g/mol
LogP3.93
Rot. Bonds4

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

ethyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate (PubChem CID 21018911) has the molecular formula C12H8ClF3N2O3S and a molecular weight of 352.72 g/mol. Its IUPAC name is ethyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate
PubChem CID21018911
Molecular FormulaC12H8ClF3N2O3S
Molecular Weight352.72 g/mol
Exact Mass351.99
IUPAC Nameethyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(OC(F)(F)F)c(Cl)c2)ns1
InChIInChI=1S/C12H8ClF3N2O3S/c1-2-20-11(19)10-17-9(18-22-10)6-3-4-8(7(13)5-6)21-12(14,15)16/h3-5H,2H2,1H3
InChIKeyBLOUNHSLWIMQDC-UHFFFAOYSA-N
XLogP3.93
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.72
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate (CID 21018911) is ethyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate is CCOC(=O)c1nc(-c2ccc(OC(F)(F)F)c(Cl)c2)ns1.
What is the InChIKey of ethyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate?
The InChIKey is BLOUNHSLWIMQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O3S/c1-2-20-11(19)10-17-9(18-22-10)6-3-4-8(7(13)5-6)21-12(14,15)16/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate?
ethyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate has a molecular weight of 352.72 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate is sourced from PubChem (CID 21018911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).