2-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-1,3-benzothiazole

C17H15BrClNS — CID 104632464

IUPAC2-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-1,3-benzothiazole
SMILESClc1ccccc1CC(CBr)Cc1nc2ccccc2s1
InChIInChI=1S/C17H15BrClNS/c18-11-12(9-13-5-1-2-6-14(13)19)10-17-20-15-7-3-4-8-16(15)21-17/h1-8,12H,9-11H2
InChIKeyMBGQIQWKLHMUPF-UHFFFAOYSA-N
MW380.74 g/mol
LogP5.75
Rot. Bonds5

About 2-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-1,3-benzothiazole

2-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-1,3-benzothiazole (PubChem CID 104632464) has the molecular formula C17H15BrClNS and a molecular weight of 380.74 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-1,3-benzothiazole
PubChem CID104632464
Molecular FormulaC17H15BrClNS
Molecular Weight380.74 g/mol
Exact Mass378.98
IUPAC Name2-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-1,3-benzothiazole
SMILESClc1ccccc1CC(CBr)Cc1nc2ccccc2s1
InChIInChI=1S/C17H15BrClNS/c18-11-12(9-13-5-1-2-6-14(13)19)10-17-20-15-7-3-4-8-16(15)21-17/h1-8,12H,9-11H2
InChIKeyMBGQIQWKLHMUPF-UHFFFAOYSA-N
XLogP5.75
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.74
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)propan-2-amine
CID 79818773
2-[2-(bromomethyl)-4-methylpentyl]-1,3-benzothiazole
CID 104632450
5-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-methyl-1,3-thiazole
CID 66043151
[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-trimethylsilane
CID 106324208
1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine
CID 79819344
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66459136
1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-N-ethylethanamine
CID 43314747
2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66460240
2-[2-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole
CID 66460949
2-ethyl-1,3-benzothiazole
CID 123878265
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-1,3-benzothiazole (CID 104632464) is 2-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-1,3-benzothiazole is Clc1ccccc1CC(CBr)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-1,3-benzothiazole?
The InChIKey is MBGQIQWKLHMUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNS/c18-11-12(9-13-5-1-2-6-14(13)19)10-17-20-15-7-3-4-8-16(15)21-17/h1-8,12H,9-11H2.
What are the key properties of 2-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-1,3-benzothiazole?
2-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-1,3-benzothiazole has a molecular weight of 380.74 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-1,3-benzothiazole is sourced from PubChem (CID 104632464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).