2-bromo-5-(2-tert-butyl-4-methoxyphenoxy)-1,3,4-thiadiazole

C13H15BrN2O2S — CID 64622393

IUPAC2-bromo-5-(2-tert-butyl-4-methoxyphenoxy)-1,3,4-thiadiazole
SMILESCOc1ccc(Oc2nnc(Br)s2)c(C(C)(C)C)c1
InChIInChI=1S/C13H15BrN2O2S/c1-13(2,3)9-7-8(17-4)5-6-10(9)18-12-16-15-11(14)19-12/h5-7H,1-4H3
InChIKeyUCJZICPRSRPVEG-UHFFFAOYSA-N
MW343.25 g/mol
LogP4.40
Rot. Bonds3

About 2-bromo-5-(2-tert-butyl-4-methoxyphenoxy)-1,3,4-thiadiazole

2-bromo-5-(2-tert-butyl-4-methoxyphenoxy)-1,3,4-thiadiazole (PubChem CID 64622393) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 2-bromo-5-(2-tert-butyl-4-methoxyphenoxy)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(2-tert-butyl-4-methoxyphenoxy)-1,3,4-thiadiazole
PubChem CID64622393
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name2-bromo-5-(2-tert-butyl-4-methoxyphenoxy)-1,3,4-thiadiazole
SMILESCOc1ccc(Oc2nnc(Br)s2)c(C(C)(C)C)c1
InChIInChI=1S/C13H15BrN2O2S/c1-13(2,3)9-7-8(17-4)5-6-10(9)18-12-16-15-11(14)19-12/h5-7H,1-4H3
InChIKeyUCJZICPRSRPVEG-UHFFFAOYSA-N
XLogP4.40
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-tert-butyl-4-methoxyphenoxy)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(2-tert-butyl-4-methoxyphenoxy)-1,3,4-thiadiazole (CID 64622393) is 2-bromo-5-(2-tert-butyl-4-methoxyphenoxy)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(2-tert-butyl-4-methoxyphenoxy)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(2-tert-butyl-4-methoxyphenoxy)-1,3,4-thiadiazole is COc1ccc(Oc2nnc(Br)s2)c(C(C)(C)C)c1.
What is the InChIKey of 2-bromo-5-(2-tert-butyl-4-methoxyphenoxy)-1,3,4-thiadiazole?
The InChIKey is UCJZICPRSRPVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-13(2,3)9-7-8(17-4)5-6-10(9)18-12-16-15-11(14)19-12/h5-7H,1-4H3.
What are the key properties of 2-bromo-5-(2-tert-butyl-4-methoxyphenoxy)-1,3,4-thiadiazole?
2-bromo-5-(2-tert-butyl-4-methoxyphenoxy)-1,3,4-thiadiazole has a molecular weight of 343.25 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-tert-butyl-4-methoxyphenoxy)-1,3,4-thiadiazole is sourced from PubChem (CID 64622393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).