5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzothiazol-4-amine

C13H18N2O2S — CID 112587112

IUPAC5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzothiazol-4-amine
SMILESCC(C)(C)OCCOc1ccc2scnc2c1N
InChIInChI=1S/C13H18N2O2S/c1-13(2,3)17-7-6-16-9-4-5-10-12(11(9)14)15-8-18-10/h4-5,8H,6-7,14H2,1-3H3
InChIKeyYBQIRMBSOUFCRJ-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.07
Rot. Bonds4

About 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzothiazol-4-amine

5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzothiazol-4-amine (PubChem CID 112587112) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzothiazol-4-amine
PubChem CID112587112
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzothiazol-4-amine
SMILESCC(C)(C)OCCOc1ccc2scnc2c1N
InChIInChI=1S/C13H18N2O2S/c1-13(2,3)17-7-6-16-9-4-5-10-12(11(9)14)15-8-18-10/h4-5,8H,6-7,14H2,1-3H3
InChIKeyYBQIRMBSOUFCRJ-UHFFFAOYSA-N
XLogP3.07
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzothiazol-4-amine?
The IUPAC name of 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzothiazol-4-amine (CID 112587112) is 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzothiazol-4-amine is CC(C)(C)OCCOc1ccc2scnc2c1N.
What is the InChIKey of 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzothiazol-4-amine?
The InChIKey is YBQIRMBSOUFCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-13(2,3)17-7-6-16-9-4-5-10-12(11(9)14)15-8-18-10/h4-5,8H,6-7,14H2,1-3H3.
What are the key properties of 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzothiazol-4-amine?
5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzothiazol-4-amine has a molecular weight of 266.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzothiazol-4-amine is sourced from PubChem (CID 112587112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).