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

C9H15N3O3S — CID 79457757

IUPAC2-[2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid
SMILESCC(C)c1nsc(NCCOCC(=O)O)n1
InChIInChI=1S/C9H15N3O3S/c1-6(2)8-11-9(16-12-8)10-3-4-15-5-7(13)14/h6H,3-5H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyFXTQLSRJDTWLTF-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.17
Rot. Bonds7

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

2-[2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid (PubChem CID 79457757) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-[2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid
PubChem CID79457757
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name2-[2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid
SMILESCC(C)c1nsc(NCCOCC(=O)O)n1
InChIInChI=1S/C9H15N3O3S/c1-6(2)8-11-9(16-12-8)10-3-4-15-5-7(13)14/h6H,3-5H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyFXTQLSRJDTWLTF-UHFFFAOYSA-N
XLogP1.17
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.17
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-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid (CID 79457757) is 2-[2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid is CC(C)c1nsc(NCCOCC(=O)O)n1.
What is the InChIKey of 2-[2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid?
The InChIKey is FXTQLSRJDTWLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-6(2)8-11-9(16-12-8)10-3-4-15-5-7(13)14/h6H,3-5H2,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-[2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid?
2-[2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid has a molecular weight of 245.30 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetic acid is sourced from PubChem (CID 79457757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).