5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole

C12H10BrN3S — CID 14575061

IUPAC5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole
SMILESCc1cn(Cc2nsc3ccc(Br)cc23)cn1
InChIInChI=1S/C12H10BrN3S/c1-8-5-16(7-14-8)6-11-10-4-9(13)2-3-12(10)17-15-11/h2-5,7H,6H2,1H3
InChIKeyPPVKJGOWJFYORY-UHFFFAOYSA-N
MW308.20 g/mol
LogP3.61
Rot. Bonds2

About 5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole

5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole (PubChem CID 14575061) has the molecular formula C12H10BrN3S and a molecular weight of 308.20 g/mol. Its IUPAC name is 5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole.

Molecular Properties

Compound Name5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole
PubChem CID14575061
Molecular FormulaC12H10BrN3S
Molecular Weight308.20 g/mol
Exact Mass306.98
IUPAC Name5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole
SMILESCc1cn(Cc2nsc3ccc(Br)cc23)cn1
InChIInChI=1S/C12H10BrN3S/c1-8-5-16(7-14-8)6-11-10-4-9(13)2-3-12(10)17-15-11/h2-5,7H,6H2,1H3
InChIKeyPPVKJGOWJFYORY-UHFFFAOYSA-N
XLogP3.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole;hydrochloride
CID 22165637
6-chloro-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole
CID 14575069
5-bromo-3-(1,2,4-triazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride
CID 22165644
N-[(5-bromo-1,2-benzothiazol-3-yl)methyl]hydroxylamine
CID 82623697
5-bromo-1,2-benzothiazol-3-amine
CID 10398915
(5-bromo-1,2-benzothiazol-3-yl)methanol;methyl 5-bromo-1,2-benzothiazole-3-carboxylate
CID 157420920
1-[(2,4-difluorophenyl)methyl]-4-methylimidazole
CID 130254978
ethane;1-[(4-methoxyphenyl)methyl]-4-methylimidazole
CID 144619919
2-(3-chlorophenyl)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1,3-oxazole
CID 56759177
3,5-dimethyl-1,2-benzothiazole
CID 14145205
2-[(4-methylimidazol-1-yl)methyl]benzonitrile
CID 68674077
1-butyl-4-methylimidazole tetrafluoroborate
CID 174714624

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole?
The IUPAC name of 5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole (CID 14575061) is 5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole.
What is the SMILES notation for 5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole?
The canonical SMILES for 5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole is Cc1cn(Cc2nsc3ccc(Br)cc23)cn1.
What is the InChIKey of 5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole?
The InChIKey is PPVKJGOWJFYORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3S/c1-8-5-16(7-14-8)6-11-10-4-9(13)2-3-12(10)17-15-11/h2-5,7H,6H2,1H3.
What are the key properties of 5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole?
5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole has a molecular weight of 308.20 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole is sourced from PubChem (CID 14575061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).