tert-butyl (2S)-2-amino-5-bromo-2H-1,3,4-thiadiazole-3-carboxylate

C7H12BrN3O2S — CID 95567121

IUPACtert-butyl (2S)-2-amino-5-bromo-2H-1,3,4-thiadiazole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1N=C(Br)S[C@H]1N
InChIInChI=1S/C7H12BrN3O2S/c1-7(2,3)13-6(12)11-5(9)14-4(8)10-11/h5H,9H2,1-3H3/t5-/m0/s1
InChIKeyFLTBNMPSZQNQIX-YFKPBYRVSA-N
MW282.16 g/mol
LogP1.88
Rot. Bonds

About tert-butyl (2S)-2-amino-5-bromo-2H-1,3,4-thiadiazole-3-carboxylate

tert-butyl (2S)-2-amino-5-bromo-2H-1,3,4-thiadiazole-3-carboxylate (PubChem CID 95567121) has the molecular formula C7H12BrN3O2S and a molecular weight of 282.16 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-5-bromo-2H-1,3,4-thiadiazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-5-bromo-2H-1,3,4-thiadiazole-3-carboxylate
PubChem CID95567121
Molecular FormulaC7H12BrN3O2S
Molecular Weight282.16 g/mol
Exact Mass280.98
IUPAC Nametert-butyl (2S)-2-amino-5-bromo-2H-1,3,4-thiadiazole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1N=C(Br)S[C@H]1N
InChIInChI=1S/C7H12BrN3O2S/c1-7(2,3)13-6(12)11-5(9)14-4(8)10-11/h5H,9H2,1-3H3/t5-/m0/s1
InChIKeyFLTBNMPSZQNQIX-YFKPBYRVSA-N
XLogP1.88
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-5-bromo-2H-1,3,4-thiadiazole-3-carboxylate?
The IUPAC name of tert-butyl (2S)-2-amino-5-bromo-2H-1,3,4-thiadiazole-3-carboxylate (CID 95567121) is tert-butyl (2S)-2-amino-5-bromo-2H-1,3,4-thiadiazole-3-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-amino-5-bromo-2H-1,3,4-thiadiazole-3-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-amino-5-bromo-2H-1,3,4-thiadiazole-3-carboxylate is CC(C)(C)OC(=O)N1N=C(Br)S[C@H]1N.
What is the InChIKey of tert-butyl (2S)-2-amino-5-bromo-2H-1,3,4-thiadiazole-3-carboxylate?
The InChIKey is FLTBNMPSZQNQIX-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12BrN3O2S/c1-7(2,3)13-6(12)11-5(9)14-4(8)10-11/h5H,9H2,1-3H3/t5-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-5-bromo-2H-1,3,4-thiadiazole-3-carboxylate?
tert-butyl (2S)-2-amino-5-bromo-2H-1,3,4-thiadiazole-3-carboxylate has a molecular weight of 282.16 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-5-bromo-2H-1,3,4-thiadiazole-3-carboxylate is sourced from PubChem (CID 95567121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).