2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole

C16H13Br2NS — CID 104632483

IUPAC2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole
SMILESBrCC(Cc1nc2ccccc2s1)c1cccc(Br)c1
InChIInChI=1S/C16H13Br2NS/c17-10-12(11-4-3-5-13(18)8-11)9-16-19-14-6-1-2-7-15(14)20-16/h1-8,12H,9-10H2
InChIKeyLPROYIDRNLQMBK-UHFFFAOYSA-N
MW411.16 g/mol
LogP5.78
Rot. Bonds4

About 2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole

2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole (PubChem CID 104632483) has the molecular formula C16H13Br2NS and a molecular weight of 411.16 g/mol. Its IUPAC name is 2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole
PubChem CID104632483
Molecular FormulaC16H13Br2NS
Molecular Weight411.16 g/mol
Exact Mass408.91
IUPAC Name2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole
SMILESBrCC(Cc1nc2ccccc2s1)c1cccc(Br)c1
InChIInChI=1S/C16H13Br2NS/c17-10-12(11-4-3-5-13(18)8-11)9-16-19-14-6-1-2-7-15(14)20-16/h1-8,12H,9-10H2
InChIKeyLPROYIDRNLQMBK-UHFFFAOYSA-N
XLogP5.78
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.16
LogP ≤ 55.78
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

3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propan-1-ol
CID 104632394
2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine
CID 107976569
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine
CID 43768933
3-(1,3-benzothiazol-2-yl)-2-phenylpropan-1-ol
CID 104632377
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine
CID 43118698
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-[2-(bromomethyl)-4-methylpentyl]-1,3-benzothiazole
CID 104632450
2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole
CID 66460951
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945
3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine
CID 104631916

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole (CID 104632483) is 2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole is BrCC(Cc1nc2ccccc2s1)c1cccc(Br)c1.
What is the InChIKey of 2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole?
The InChIKey is LPROYIDRNLQMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NS/c17-10-12(11-4-3-5-13(18)8-11)9-16-19-14-6-1-2-7-15(14)20-16/h1-8,12H,9-10H2.
What are the key properties of 2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole?
2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole has a molecular weight of 411.16 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole is sourced from PubChem (CID 104632483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).