6-bromo-3-ethyl-2-methyl-2H-1,3-benzothiazole

C10H12BrNS — CID 123909720

IUPAC6-bromo-3-ethyl-2-methyl-2H-1,3-benzothiazole
SMILESCCN1c2ccc(Br)cc2SC1C
InChIInChI=1S/C10H12BrNS/c1-3-12-7(2)13-10-6-8(11)4-5-9(10)12/h4-7H,3H2,1-2H3
InChIKeyRHTCRJUMWURVOG-UHFFFAOYSA-N
MW258.18 g/mol
LogP3.73
Rot. Bonds1

About 6-bromo-3-ethyl-2-methyl-2H-1,3-benzothiazole

6-bromo-3-ethyl-2-methyl-2H-1,3-benzothiazole (PubChem CID 123909720) has the molecular formula C10H12BrNS and a molecular weight of 258.18 g/mol. Its IUPAC name is 6-bromo-3-ethyl-2-methyl-2H-1,3-benzothiazole.

Molecular Properties

Compound Name6-bromo-3-ethyl-2-methyl-2H-1,3-benzothiazole
PubChem CID123909720
Molecular FormulaC10H12BrNS
Molecular Weight258.18 g/mol
Exact Mass256.99
IUPAC Name6-bromo-3-ethyl-2-methyl-2H-1,3-benzothiazole
SMILESCCN1c2ccc(Br)cc2SC1C
InChIInChI=1S/C10H12BrNS/c1-3-12-7(2)13-10-6-8(11)4-5-9(10)12/h4-7H,3H2,1-2H3
InChIKeyRHTCRJUMWURVOG-UHFFFAOYSA-N
XLogP3.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-2-methyl-2H-1,3-benzothiazole?
The IUPAC name of 6-bromo-3-ethyl-2-methyl-2H-1,3-benzothiazole (CID 123909720) is 6-bromo-3-ethyl-2-methyl-2H-1,3-benzothiazole.
What is the SMILES notation for 6-bromo-3-ethyl-2-methyl-2H-1,3-benzothiazole?
The canonical SMILES for 6-bromo-3-ethyl-2-methyl-2H-1,3-benzothiazole is CCN1c2ccc(Br)cc2SC1C.
What is the InChIKey of 6-bromo-3-ethyl-2-methyl-2H-1,3-benzothiazole?
The InChIKey is RHTCRJUMWURVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNS/c1-3-12-7(2)13-10-6-8(11)4-5-9(10)12/h4-7H,3H2,1-2H3.
What are the key properties of 6-bromo-3-ethyl-2-methyl-2H-1,3-benzothiazole?
6-bromo-3-ethyl-2-methyl-2H-1,3-benzothiazole has a molecular weight of 258.18 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-2-methyl-2H-1,3-benzothiazole is sourced from PubChem (CID 123909720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).