6-bromo-2-methyl-1,3-benzothiazole-7-sulfonyl chloride

C8H5BrClNO2S2 — CID 75481572

IUPAC6-bromo-2-methyl-1,3-benzothiazole-7-sulfonyl chloride
SMILESCc1nc2ccc(Br)c(S(=O)(=O)Cl)c2s1
InChIInChI=1S/C8H5BrClNO2S2/c1-4-11-6-3-2-5(9)8(7(6)14-4)15(10,12)13/h2-3H,1H3
InChIKeyAAEGQJLFOSBRFO-UHFFFAOYSA-N
MW326.62 g/mol
LogP3.29
Rot. Bonds1

About 6-bromo-2-methyl-1,3-benzothiazole-7-sulfonyl chloride

6-bromo-2-methyl-1,3-benzothiazole-7-sulfonyl chloride (PubChem CID 75481572) has the molecular formula C8H5BrClNO2S2 and a molecular weight of 326.62 g/mol. Its IUPAC name is 6-bromo-2-methyl-1,3-benzothiazole-7-sulfonyl chloride.

Molecular Properties

Compound Name6-bromo-2-methyl-1,3-benzothiazole-7-sulfonyl chloride
PubChem CID75481572
Molecular FormulaC8H5BrClNO2S2
Molecular Weight326.62 g/mol
Exact Mass324.86
IUPAC Name6-bromo-2-methyl-1,3-benzothiazole-7-sulfonyl chloride
SMILESCc1nc2ccc(Br)c(S(=O)(=O)Cl)c2s1
InChIInChI=1S/C8H5BrClNO2S2/c1-4-11-6-3-2-5(9)8(7(6)14-4)15(10,12)13/h2-3H,1H3
InChIKeyAAEGQJLFOSBRFO-UHFFFAOYSA-N
XLogP3.29
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.62
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-1,3-benzothiazole-7-sulfonyl chloride?
The IUPAC name of 6-bromo-2-methyl-1,3-benzothiazole-7-sulfonyl chloride (CID 75481572) is 6-bromo-2-methyl-1,3-benzothiazole-7-sulfonyl chloride.
What is the SMILES notation for 6-bromo-2-methyl-1,3-benzothiazole-7-sulfonyl chloride?
The canonical SMILES for 6-bromo-2-methyl-1,3-benzothiazole-7-sulfonyl chloride is Cc1nc2ccc(Br)c(S(=O)(=O)Cl)c2s1.
What is the InChIKey of 6-bromo-2-methyl-1,3-benzothiazole-7-sulfonyl chloride?
The InChIKey is AAEGQJLFOSBRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO2S2/c1-4-11-6-3-2-5(9)8(7(6)14-4)15(10,12)13/h2-3H,1H3.
What are the key properties of 6-bromo-2-methyl-1,3-benzothiazole-7-sulfonyl chloride?
6-bromo-2-methyl-1,3-benzothiazole-7-sulfonyl chloride has a molecular weight of 326.62 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-1,3-benzothiazole-7-sulfonyl chloride is sourced from PubChem (CID 75481572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).