2-bromo-5,6-dimethoxy-1,3-benzothiazole

C9H8BrNO2S — CID 86069026

IUPAC2-bromo-5,6-dimethoxy-1,3-benzothiazole
SMILESCOc1cc2nc(Br)sc2cc1OC
InChIInChI=1S/C9H8BrNO2S/c1-12-6-3-5-8(4-7(6)13-2)14-9(10)11-5/h3-4H,1-2H3
InChIKeyMTGQYPIUTNSWAD-UHFFFAOYSA-N
MW274.14 g/mol
LogP3.08
Rot. Bonds2

About 2-bromo-5,6-dimethoxy-1,3-benzothiazole

2-bromo-5,6-dimethoxy-1,3-benzothiazole (PubChem CID 86069026) has the molecular formula C9H8BrNO2S and a molecular weight of 274.14 g/mol. Its IUPAC name is 2-bromo-5,6-dimethoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-bromo-5,6-dimethoxy-1,3-benzothiazole
PubChem CID86069026
Molecular FormulaC9H8BrNO2S
Molecular Weight274.14 g/mol
Exact Mass272.95
IUPAC Name2-bromo-5,6-dimethoxy-1,3-benzothiazole
SMILESCOc1cc2nc(Br)sc2cc1OC
InChIInChI=1S/C9H8BrNO2S/c1-12-6-3-5-8(4-7(6)13-2)14-9(10)11-5/h3-4H,1-2H3
InChIKeyMTGQYPIUTNSWAD-UHFFFAOYSA-N
XLogP3.08
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,6-dimethoxy-1,3-benzothiazole?
The IUPAC name of 2-bromo-5,6-dimethoxy-1,3-benzothiazole (CID 86069026) is 2-bromo-5,6-dimethoxy-1,3-benzothiazole.
What is the SMILES notation for 2-bromo-5,6-dimethoxy-1,3-benzothiazole?
The canonical SMILES for 2-bromo-5,6-dimethoxy-1,3-benzothiazole is COc1cc2nc(Br)sc2cc1OC.
What is the InChIKey of 2-bromo-5,6-dimethoxy-1,3-benzothiazole?
The InChIKey is MTGQYPIUTNSWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2S/c1-12-6-3-5-8(4-7(6)13-2)14-9(10)11-5/h3-4H,1-2H3.
What are the key properties of 2-bromo-5,6-dimethoxy-1,3-benzothiazole?
2-bromo-5,6-dimethoxy-1,3-benzothiazole has a molecular weight of 274.14 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,6-dimethoxy-1,3-benzothiazole is sourced from PubChem (CID 86069026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).