ethyl 5-(2-fluorophenyl)-1,2,4-thiadiazole-3-carboxylate

C11H9FN2O2S — CID 170647786

IUPACethyl 5-(2-fluorophenyl)-1,2,4-thiadiazole-3-carboxylate
SMILESCCOC(=O)c1nsc(-c2ccccc2F)n1
InChIInChI=1S/C11H9FN2O2S/c1-2-16-11(15)9-13-10(17-14-9)7-5-3-4-6-8(7)12/h3-6H,2H2,1H3
InChIKeyNIKBOLOCPLFYFV-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.52
Rot. Bonds3

About ethyl 5-(2-fluorophenyl)-1,2,4-thiadiazole-3-carboxylate

ethyl 5-(2-fluorophenyl)-1,2,4-thiadiazole-3-carboxylate (PubChem CID 170647786) has the molecular formula C11H9FN2O2S and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 5-(2-fluorophenyl)-1,2,4-thiadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-fluorophenyl)-1,2,4-thiadiazole-3-carboxylate
PubChem CID170647786
Molecular FormulaC11H9FN2O2S
Molecular Weight252.27 g/mol
Exact Mass252.04
IUPAC Nameethyl 5-(2-fluorophenyl)-1,2,4-thiadiazole-3-carboxylate
SMILESCCOC(=O)c1nsc(-c2ccccc2F)n1
InChIInChI=1S/C11H9FN2O2S/c1-2-16-11(15)9-13-10(17-14-9)7-5-3-4-6-8(7)12/h3-6H,2H2,1H3
InChIKeyNIKBOLOCPLFYFV-UHFFFAOYSA-N
XLogP2.52
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-fluorophenyl)-1,2,4-thiadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-fluorophenyl)-1,2,4-thiadiazole-3-carboxylate (CID 170647786) is ethyl 5-(2-fluorophenyl)-1,2,4-thiadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-fluorophenyl)-1,2,4-thiadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-fluorophenyl)-1,2,4-thiadiazole-3-carboxylate is CCOC(=O)c1nsc(-c2ccccc2F)n1.
What is the InChIKey of ethyl 5-(2-fluorophenyl)-1,2,4-thiadiazole-3-carboxylate?
The InChIKey is NIKBOLOCPLFYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2S/c1-2-16-11(15)9-13-10(17-14-9)7-5-3-4-6-8(7)12/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-(2-fluorophenyl)-1,2,4-thiadiazole-3-carboxylate?
ethyl 5-(2-fluorophenyl)-1,2,4-thiadiazole-3-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-fluorophenyl)-1,2,4-thiadiazole-3-carboxylate is sourced from PubChem (CID 170647786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).