3-methoxy-6-(oxiran-2-ylmethyl)-1,2-benzothiazole

C11H11NO2S — CID 102062207

IUPAC3-methoxy-6-(oxiran-2-ylmethyl)-1,2-benzothiazole
SMILESCOc1nsc2cc(CC3CO3)ccc12
InChIInChI=1S/C11H11NO2S/c1-13-11-9-3-2-7(4-8-6-14-8)5-10(9)15-12-11/h2-3,5,8H,4,6H2,1H3
InChIKeyTWBQADJNPZWBCH-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.25
Rot. Bonds3

About 3-methoxy-6-(oxiran-2-ylmethyl)-1,2-benzothiazole

3-methoxy-6-(oxiran-2-ylmethyl)-1,2-benzothiazole (PubChem CID 102062207) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-methoxy-6-(oxiran-2-ylmethyl)-1,2-benzothiazole.

Molecular Properties

Compound Name3-methoxy-6-(oxiran-2-ylmethyl)-1,2-benzothiazole
PubChem CID102062207
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name3-methoxy-6-(oxiran-2-ylmethyl)-1,2-benzothiazole
SMILESCOc1nsc2cc(CC3CO3)ccc12
InChIInChI=1S/C11H11NO2S/c1-13-11-9-3-2-7(4-8-6-14-8)5-10(9)15-12-11/h2-3,5,8H,4,6H2,1H3
InChIKeyTWBQADJNPZWBCH-UHFFFAOYSA-N
XLogP2.25
TPSA34.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-(oxiran-2-ylmethyl)-1,2-benzothiazole?
The IUPAC name of 3-methoxy-6-(oxiran-2-ylmethyl)-1,2-benzothiazole (CID 102062207) is 3-methoxy-6-(oxiran-2-ylmethyl)-1,2-benzothiazole.
What is the SMILES notation for 3-methoxy-6-(oxiran-2-ylmethyl)-1,2-benzothiazole?
The canonical SMILES for 3-methoxy-6-(oxiran-2-ylmethyl)-1,2-benzothiazole is COc1nsc2cc(CC3CO3)ccc12.
What is the InChIKey of 3-methoxy-6-(oxiran-2-ylmethyl)-1,2-benzothiazole?
The InChIKey is TWBQADJNPZWBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-13-11-9-3-2-7(4-8-6-14-8)5-10(9)15-12-11/h2-3,5,8H,4,6H2,1H3.
What are the key properties of 3-methoxy-6-(oxiran-2-ylmethyl)-1,2-benzothiazole?
3-methoxy-6-(oxiran-2-ylmethyl)-1,2-benzothiazole has a molecular weight of 221.28 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-(oxiran-2-ylmethyl)-1,2-benzothiazole is sourced from PubChem (CID 102062207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).