4-(bromomethyl)-1,3-benzothiazole;4-methyl-1,3-benzothiazole

C16H13BrN2S2 — CID 159796626

IUPAC4-(bromomethyl)-1,3-benzothiazole;4-methyl-1,3-benzothiazole
SMILESBrCc1cccc2scnc12.Cc1cccc2scnc12
InChIInChI=1S/C8H6BrNS.C8H7NS/c9-4-6-2-1-3-7-8(6)10-5-11-7;1-6-3-2-4-7-8(6)9-5-10-7/h1-3,5H,4H2;2-5H,1H3
InChIKeyNJGFDDUCUIYGGF-UHFFFAOYSA-N
MW377.33 g/mol
LogP5.80
Rot. Bonds1

About 4-(bromomethyl)-1,3-benzothiazole;4-methyl-1,3-benzothiazole

4-(bromomethyl)-1,3-benzothiazole;4-methyl-1,3-benzothiazole (PubChem CID 159796626) has the molecular formula C16H13BrN2S2 and a molecular weight of 377.33 g/mol. Its IUPAC name is 4-(bromomethyl)-1,3-benzothiazole;4-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name4-(bromomethyl)-1,3-benzothiazole;4-methyl-1,3-benzothiazole
PubChem CID159796626
Molecular FormulaC16H13BrN2S2
Molecular Weight377.33 g/mol
Exact Mass375.97
IUPAC Name4-(bromomethyl)-1,3-benzothiazole;4-methyl-1,3-benzothiazole
SMILESBrCc1cccc2scnc12.Cc1cccc2scnc12
InChIInChI=1S/C8H6BrNS.C8H7NS/c9-4-6-2-1-3-7-8(6)10-5-11-7;1-6-3-2-4-7-8(6)9-5-10-7/h1-3,5H,4H2;2-5H,1H3
InChIKeyNJGFDDUCUIYGGF-UHFFFAOYSA-N
XLogP5.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.33
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzothiazol-4-ylmethanol
CID 84652179
1-(1,3-benzothiazol-4-yl)-N,N-dimethylmethanamine
CID 173153815
4-(2-chloroethyl)-1,3-benzothiazole
CID 174440026
4-(diethoxyphosphorylmethyl)-1,3-benzothiazole
CID 171779196
4-methyl-1,3-benzothiazole;4-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 158016578
2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol
CID 115951090
7-(bromomethyl)-3-methyl-1-benzothiophene
CID 14780499
4-(2,4-dimethyl-1H-pyrrol-3-yl)-1,3-benzothiazole
CID 165066402
1-(bromomethyl)-5-methylnaphthalene
CID 15657418
4-hexoxy-1,3-benzothiazole
CID 54068927
2-(1,3-benzothiazol-4-yloxy)propanoic acid
CID 82190108
1-(bromomethyl)-3-methyl-2-(2-methylphenyl)benzene
CID 152616101

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1,3-benzothiazole;4-methyl-1,3-benzothiazole?
The IUPAC name of 4-(bromomethyl)-1,3-benzothiazole;4-methyl-1,3-benzothiazole (CID 159796626) is 4-(bromomethyl)-1,3-benzothiazole;4-methyl-1,3-benzothiazole.
What is the SMILES notation for 4-(bromomethyl)-1,3-benzothiazole;4-methyl-1,3-benzothiazole?
The canonical SMILES for 4-(bromomethyl)-1,3-benzothiazole;4-methyl-1,3-benzothiazole is BrCc1cccc2scnc12.Cc1cccc2scnc12.
What is the InChIKey of 4-(bromomethyl)-1,3-benzothiazole;4-methyl-1,3-benzothiazole?
The InChIKey is NJGFDDUCUIYGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNS.C8H7NS/c9-4-6-2-1-3-7-8(6)10-5-11-7;1-6-3-2-4-7-8(6)9-5-10-7/h1-3,5H,4H2;2-5H,1H3.
What are the key properties of 4-(bromomethyl)-1,3-benzothiazole;4-methyl-1,3-benzothiazole?
4-(bromomethyl)-1,3-benzothiazole;4-methyl-1,3-benzothiazole has a molecular weight of 377.33 g/mol, XLogP of 5.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1,3-benzothiazole;4-methyl-1,3-benzothiazole is sourced from PubChem (CID 159796626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).