bromomethylbenzene;2-methyl-1,3-benzothiazole

C15H14BrNS — CID 161475855

IUPACbromomethylbenzene;2-methyl-1,3-benzothiazole
SMILESBrCc1ccccc1.Cc1nc2ccccc2s1
InChIInChI=1S/C8H7NS.C7H7Br/c1-6-9-7-4-2-3-5-8(7)10-6;8-6-7-4-2-1-3-5-7/h2-5H,1H3;1-5H,6H2
InChIKeyWDRWFBHSDGXRSL-UHFFFAOYSA-N
MW320.26 g/mol
LogP5.19
Rot. Bonds1

About bromomethylbenzene;2-methyl-1,3-benzothiazole

bromomethylbenzene;2-methyl-1,3-benzothiazole (PubChem CID 161475855) has the molecular formula C15H14BrNS and a molecular weight of 320.26 g/mol. Its IUPAC name is bromomethylbenzene;2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Namebromomethylbenzene;2-methyl-1,3-benzothiazole
PubChem CID161475855
Molecular FormulaC15H14BrNS
Molecular Weight320.26 g/mol
Exact Mass319.00
IUPAC Namebromomethylbenzene;2-methyl-1,3-benzothiazole
SMILESBrCc1ccccc1.Cc1nc2ccccc2s1
InChIInChI=1S/C8H7NS.C7H7Br/c1-6-9-7-4-2-3-5-8(7)10-6;8-6-7-4-2-1-3-5-7/h2-5H,1H3;1-5H,6H2
InChIKeyWDRWFBHSDGXRSL-UHFFFAOYSA-N
XLogP5.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.26
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bromomethylbenzene;2-methyl-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzothiazol-2-amine;2-methyl-1,3-benzothiazole
CID 161214850
dihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole
CID 68800497
2-methyl-1,3-benzothiazole;urea
CID 161197769
2-methyl-1,3-benzothiazole;2-methylpyridine
CID 160647860
2-methyl-1,3-benzothiazole;sulfanylurea
CID 175000494
2-chloro-1,3-benzothiazole;5-chloro-2-methyl-1,3-benzothiazole
CID 23179407
2-[5-[3-(bromomethyl)phenyl]thiophen-2-yl]-1,3-benzothiazole
CID 142679329
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide
CID 102850815
2-bromo-1,3-benzothiazole;hydrazine
CID 174709808
N-benzyl-2-methyl-1,3-benzothiazole-6-carboxamide
CID 3154693
2-methyl-N-(1-phenylbutan-2-yl)-1,3-benzothiazol-6-amine
CID 79008754

Frequently Asked Questions

What is the IUPAC name of bromomethylbenzene;2-methyl-1,3-benzothiazole?
The IUPAC name of bromomethylbenzene;2-methyl-1,3-benzothiazole (CID 161475855) is bromomethylbenzene;2-methyl-1,3-benzothiazole.
What is the SMILES notation for bromomethylbenzene;2-methyl-1,3-benzothiazole?
The canonical SMILES for bromomethylbenzene;2-methyl-1,3-benzothiazole is BrCc1ccccc1.Cc1nc2ccccc2s1.
What is the InChIKey of bromomethylbenzene;2-methyl-1,3-benzothiazole?
The InChIKey is WDRWFBHSDGXRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS.C7H7Br/c1-6-9-7-4-2-3-5-8(7)10-6;8-6-7-4-2-1-3-5-7/h2-5H,1H3;1-5H,6H2.
What are the key properties of bromomethylbenzene;2-methyl-1,3-benzothiazole?
bromomethylbenzene;2-methyl-1,3-benzothiazole has a molecular weight of 320.26 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylbenzene;2-methyl-1,3-benzothiazole is sourced from PubChem (CID 161475855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).