6-bromo-2-iodo-4-methyl-1,3-benzothiazole

C8H5BrINS — CID 129137986

IUPAC6-bromo-2-iodo-4-methyl-1,3-benzothiazole
SMILESCc1cc(Br)cc2sc(I)nc12
InChIInChI=1S/C8H5BrINS/c1-4-2-5(9)3-6-7(4)11-8(10)12-6/h2-3H,1H3
InChIKeyMKBLVMGHGLNFIA-UHFFFAOYSA-N
MW354.01 g/mol
LogP3.97
Rot. Bonds

About 6-bromo-2-iodo-4-methyl-1,3-benzothiazole

6-bromo-2-iodo-4-methyl-1,3-benzothiazole (PubChem CID 129137986) has the molecular formula C8H5BrINS and a molecular weight of 354.01 g/mol. Its IUPAC name is 6-bromo-2-iodo-4-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-bromo-2-iodo-4-methyl-1,3-benzothiazole
PubChem CID129137986
Molecular FormulaC8H5BrINS
Molecular Weight354.01 g/mol
Exact Mass352.84
IUPAC Name6-bromo-2-iodo-4-methyl-1,3-benzothiazole
SMILESCc1cc(Br)cc2sc(I)nc12
InChIInChI=1S/C8H5BrINS/c1-4-2-5(9)3-6-7(4)11-8(10)12-6/h2-3H,1H3
InChIKeyMKBLVMGHGLNFIA-UHFFFAOYSA-N
XLogP3.97
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.01
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-iodo-4-methyl-1,3-benzothiazole?
The IUPAC name of 6-bromo-2-iodo-4-methyl-1,3-benzothiazole (CID 129137986) is 6-bromo-2-iodo-4-methyl-1,3-benzothiazole.
What is the SMILES notation for 6-bromo-2-iodo-4-methyl-1,3-benzothiazole?
The canonical SMILES for 6-bromo-2-iodo-4-methyl-1,3-benzothiazole is Cc1cc(Br)cc2sc(I)nc12.
What is the InChIKey of 6-bromo-2-iodo-4-methyl-1,3-benzothiazole?
The InChIKey is MKBLVMGHGLNFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrINS/c1-4-2-5(9)3-6-7(4)11-8(10)12-6/h2-3H,1H3.
What are the key properties of 6-bromo-2-iodo-4-methyl-1,3-benzothiazole?
6-bromo-2-iodo-4-methyl-1,3-benzothiazole has a molecular weight of 354.01 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-iodo-4-methyl-1,3-benzothiazole is sourced from PubChem (CID 129137986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).