4,7-dibromo-3-methyl-1,2-benzothiazole

C8H5Br2NS — CID 12609189

IUPAC4,7-dibromo-3-methyl-1,2-benzothiazole
SMILESCc1nsc2c(Br)ccc(Br)c12
InChIInChI=1S/C8H5Br2NS/c1-4-7-5(9)2-3-6(10)8(7)12-11-4/h2-3H,1H3
InChIKeyVGORWPCZFNOXGW-UHFFFAOYSA-N
MW307.01 g/mol
LogP4.13
Rot. Bonds

About 4,7-dibromo-3-methyl-1,2-benzothiazole

4,7-dibromo-3-methyl-1,2-benzothiazole (PubChem CID 12609189) has the molecular formula C8H5Br2NS and a molecular weight of 307.01 g/mol. Its IUPAC name is 4,7-dibromo-3-methyl-1,2-benzothiazole.

Molecular Properties

Compound Name4,7-dibromo-3-methyl-1,2-benzothiazole
PubChem CID12609189
Molecular FormulaC8H5Br2NS
Molecular Weight307.01 g/mol
Exact Mass304.85
IUPAC Name4,7-dibromo-3-methyl-1,2-benzothiazole
SMILESCc1nsc2c(Br)ccc(Br)c12
InChIInChI=1S/C8H5Br2NS/c1-4-7-5(9)2-3-6(10)8(7)12-11-4/h2-3H,1H3
InChIKeyVGORWPCZFNOXGW-UHFFFAOYSA-N
XLogP4.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.01
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-3-methyl-1,2-benzothiazole?
The IUPAC name of 4,7-dibromo-3-methyl-1,2-benzothiazole (CID 12609189) is 4,7-dibromo-3-methyl-1,2-benzothiazole.
What is the SMILES notation for 4,7-dibromo-3-methyl-1,2-benzothiazole?
The canonical SMILES for 4,7-dibromo-3-methyl-1,2-benzothiazole is Cc1nsc2c(Br)ccc(Br)c12.
What is the InChIKey of 4,7-dibromo-3-methyl-1,2-benzothiazole?
The InChIKey is VGORWPCZFNOXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2NS/c1-4-7-5(9)2-3-6(10)8(7)12-11-4/h2-3H,1H3.
What are the key properties of 4,7-dibromo-3-methyl-1,2-benzothiazole?
4,7-dibromo-3-methyl-1,2-benzothiazole has a molecular weight of 307.01 g/mol, XLogP of 4.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-3-methyl-1,2-benzothiazole is sourced from PubChem (CID 12609189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).