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

C12H12N2O3S — CID 12601460

IUPACethyl 3-(4-methoxyphenyl)-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(OC)cc2)ns1
InChIInChI=1S/C12H12N2O3S/c1-3-17-12(15)11-13-10(14-18-11)8-4-6-9(16-2)7-5-8/h4-7H,3H2,1-2H3
InChIKeyCJGYIFIBEIIETN-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.39
Rot. Bonds4

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

ethyl 3-(4-methoxyphenyl)-1,2,4-thiadiazole-5-carboxylate (PubChem CID 12601460) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is ethyl 3-(4-methoxyphenyl)-1,2,4-thiadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxyphenyl)-1,2,4-thiadiazole-5-carboxylate
PubChem CID12601460
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Nameethyl 3-(4-methoxyphenyl)-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(OC)cc2)ns1
InChIInChI=1S/C12H12N2O3S/c1-3-17-12(15)11-13-10(14-18-11)8-4-6-9(16-2)7-5-8/h4-7H,3H2,1-2H3
InChIKeyCJGYIFIBEIIETN-UHFFFAOYSA-N
XLogP2.39
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyphenyl)-1,2,4-thiadiazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-methoxyphenyl)-1,2,4-thiadiazole-5-carboxylate (CID 12601460) is ethyl 3-(4-methoxyphenyl)-1,2,4-thiadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxyphenyl)-1,2,4-thiadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxyphenyl)-1,2,4-thiadiazole-5-carboxylate is CCOC(=O)c1nc(-c2ccc(OC)cc2)ns1.
What is the InChIKey of ethyl 3-(4-methoxyphenyl)-1,2,4-thiadiazole-5-carboxylate?
The InChIKey is CJGYIFIBEIIETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-3-17-12(15)11-13-10(14-18-11)8-4-6-9(16-2)7-5-8/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-methoxyphenyl)-1,2,4-thiadiazole-5-carboxylate?
ethyl 3-(4-methoxyphenyl)-1,2,4-thiadiazole-5-carboxylate has a molecular weight of 264.31 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxyphenyl)-1,2,4-thiadiazole-5-carboxylate is sourced from PubChem (CID 12601460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).