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

C15H18N2O3S — CID 80610282

IUPACethyl 5-(4-tert-butylphenoxy)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Oc2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C15H18N2O3S/c1-5-19-13(18)12-16-17-14(21-12)20-11-8-6-10(7-9-11)15(2,3)4/h6-9H,5H2,1-4H3
InChIKeyIWDXLEIEMVHLTB-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.80
Rot. Bonds4

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

ethyl 5-(4-tert-butylphenoxy)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 80610282) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is ethyl 5-(4-tert-butylphenoxy)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-tert-butylphenoxy)-1,3,4-thiadiazole-2-carboxylate
PubChem CID80610282
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Nameethyl 5-(4-tert-butylphenoxy)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Oc2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C15H18N2O3S/c1-5-19-13(18)12-16-17-14(21-12)20-11-8-6-10(7-9-11)15(2,3)4/h6-9H,5H2,1-4H3
InChIKeyIWDXLEIEMVHLTB-UHFFFAOYSA-N
XLogP3.80
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-tert-butylphenoxy)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(4-tert-butylphenoxy)-1,3,4-thiadiazole-2-carboxylate (CID 80610282) is ethyl 5-(4-tert-butylphenoxy)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-tert-butylphenoxy)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-tert-butylphenoxy)-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(Oc2ccc(C(C)(C)C)cc2)s1.
What is the InChIKey of ethyl 5-(4-tert-butylphenoxy)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is IWDXLEIEMVHLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-5-19-13(18)12-16-17-14(21-12)20-11-8-6-10(7-9-11)15(2,3)4/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 5-(4-tert-butylphenoxy)-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-(4-tert-butylphenoxy)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 306.39 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-tert-butylphenoxy)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 80610282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).