2-(1,4-dioxan-2-yl)-1,3-benzothiazol-6-amine

C11H12N2O2S — CID 66201129

IUPAC2-(1,4-dioxan-2-yl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(C3COCCO3)sc2c1
InChIInChI=1S/C11H12N2O2S/c12-7-1-2-8-10(5-7)16-11(13-8)9-6-14-3-4-15-9/h1-2,5,9H,3-4,6,12H2
InChIKeyRTJMVXZZKJFNOS-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.97
Rot. Bonds1

About 2-(1,4-dioxan-2-yl)-1,3-benzothiazol-6-amine

2-(1,4-dioxan-2-yl)-1,3-benzothiazol-6-amine (PubChem CID 66201129) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-yl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(1,4-dioxan-2-yl)-1,3-benzothiazol-6-amine
PubChem CID66201129
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name2-(1,4-dioxan-2-yl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(C3COCCO3)sc2c1
InChIInChI=1S/C11H12N2O2S/c12-7-1-2-8-10(5-7)16-11(13-8)9-6-14-3-4-15-9/h1-2,5,9H,3-4,6,12H2
InChIKeyRTJMVXZZKJFNOS-UHFFFAOYSA-N
XLogP1.97
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-yl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(1,4-dioxan-2-yl)-1,3-benzothiazol-6-amine (CID 66201129) is 2-(1,4-dioxan-2-yl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(1,4-dioxan-2-yl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(1,4-dioxan-2-yl)-1,3-benzothiazol-6-amine is Nc1ccc2nc(C3COCCO3)sc2c1.
What is the InChIKey of 2-(1,4-dioxan-2-yl)-1,3-benzothiazol-6-amine?
The InChIKey is RTJMVXZZKJFNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c12-7-1-2-8-10(5-7)16-11(13-8)9-6-14-3-4-15-9/h1-2,5,9H,3-4,6,12H2.
What are the key properties of 2-(1,4-dioxan-2-yl)-1,3-benzothiazol-6-amine?
2-(1,4-dioxan-2-yl)-1,3-benzothiazol-6-amine has a molecular weight of 236.30 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-yl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 66201129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).