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

C15H18N2O2S — CID 16756770

IUPACethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C(C)(C)C)cc2)ns1
InChIInChI=1S/C15H18N2O2S/c1-5-19-14(18)13-16-12(17-20-13)10-6-8-11(9-7-10)15(2,3)4/h6-9H,5H2,1-4H3
InChIKeyCWEMJXWDIWZCJB-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.68
Rot. Bonds3

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

ethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate (PubChem CID 16756770) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is ethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate
PubChem CID16756770
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Nameethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C(C)(C)C)cc2)ns1
InChIInChI=1S/C15H18N2O2S/c1-5-19-14(18)13-16-12(17-20-13)10-6-8-11(9-7-10)15(2,3)4/h6-9H,5H2,1-4H3
InChIKeyCWEMJXWDIWZCJB-UHFFFAOYSA-N
XLogP3.68
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 53404615
ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 23118573
ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381643
ethyl 3-(5-methyl-2-pyridinyl)-1,2,4-thiadiazole-5-carboxylate
CID 118069625
ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate
CID 82168426
ethyl 5-(4-tert-butylphenoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80610282
ethyl 4-tert-butyl-1,3-thiazole-2-carboxylate
CID 21075145
5-bromo-3-methyl-1,2,4-thiadiazole;ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate;methane
CID 163941509
2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid;ethyl 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
CID 167569047
ethyl 2-amino-2-(4-tert-butylphenyl)propanoate
CID 3918819
ethyl 2-[(4-tert-butylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 1311883
ethyl 3-(4-tert-butylphenyl)-2,6-diiodo-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 68908870

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate (CID 16756770) is ethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate is CCOC(=O)c1nc(-c2ccc(C(C)(C)C)cc2)ns1.
What is the InChIKey of ethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate?
The InChIKey is CWEMJXWDIWZCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-5-19-14(18)13-16-12(17-20-13)10-6-8-11(9-7-10)15(2,3)4/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate?
ethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate has a molecular weight of 290.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate is sourced from PubChem (CID 16756770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).