2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid

C10H17N3O3S — CID 79456941

IUPAC2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid
SMILESCC(C)(C)c1nsc(NCCOCC(=O)O)n1
InChIInChI=1S/C10H17N3O3S/c1-10(2,3)8-12-9(17-13-8)11-4-5-16-6-7(14)15/h4-6H2,1-3H3,(H,14,15)(H,11,12,13)
InChIKeyBQPREHPTGJTCHE-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.35
Rot. Bonds6

About 2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid

2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid (PubChem CID 79456941) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid
PubChem CID79456941
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid
SMILESCC(C)(C)c1nsc(NCCOCC(=O)O)n1
InChIInChI=1S/C10H17N3O3S/c1-10(2,3)8-12-9(17-13-8)11-4-5-16-6-7(14)15/h4-6H2,1-3H3,(H,14,15)(H,11,12,13)
InChIKeyBQPREHPTGJTCHE-UHFFFAOYSA-N
XLogP1.35
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid (CID 79456941) is 2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid is CC(C)(C)c1nsc(NCCOCC(=O)O)n1.
What is the InChIKey of 2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid?
The InChIKey is BQPREHPTGJTCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-10(2,3)8-12-9(17-13-8)11-4-5-16-6-7(14)15/h4-6H2,1-3H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid?
2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid has a molecular weight of 259.33 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid is sourced from PubChem (CID 79456941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).