2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole

C15H11Br2NOS — CID 104631366

IUPAC2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole
SMILESBrCc1cc(Br)ccc1OCc1nc2ccccc2s1
InChIInChI=1S/C15H11Br2NOS/c16-8-10-7-11(17)5-6-13(10)19-9-15-18-12-3-1-2-4-14(12)20-15/h1-7H,8-9H2
InChIKeyJQMWUIFBNQNVEH-UHFFFAOYSA-N
MW413.13 g/mol
LogP5.53
Rot. Bonds4

About 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole

2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole (PubChem CID 104631366) has the molecular formula C15H11Br2NOS and a molecular weight of 413.13 g/mol. Its IUPAC name is 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole
PubChem CID104631366
Molecular FormulaC15H11Br2NOS
Molecular Weight413.13 g/mol
Exact Mass410.89
IUPAC Name2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole
SMILESBrCc1cc(Br)ccc1OCc1nc2ccccc2s1
InChIInChI=1S/C15H11Br2NOS/c16-8-10-7-11(17)5-6-13(10)19-9-15-18-12-3-1-2-4-14(12)20-15/h1-7H,8-9H2
InChIKeyJQMWUIFBNQNVEH-UHFFFAOYSA-N
XLogP5.53
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.13
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone
CID 103750338
2-[2-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanol
CID 107713086
(1R)-1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]ethanol
CID 104631332
2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole
CID 104631391
2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid
CID 60652782
2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-1,3-benzothiazole
CID 104631389
[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]methanol
CID 115761235
2-(1,3-benzothiazol-2-ylmethoxy)benzonitrile
CID 2714599
[2-(1,3-benzothiazol-2-ylmethoxy)-4-methoxyphenyl]methanol
CID 104631288
4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid
CID 107689778
3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid
CID 104631513
N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide
CID 27664981

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole (CID 104631366) is 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole is BrCc1cc(Br)ccc1OCc1nc2ccccc2s1.
What is the InChIKey of 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole?
The InChIKey is JQMWUIFBNQNVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NOS/c16-8-10-7-11(17)5-6-13(10)19-9-15-18-12-3-1-2-4-14(12)20-15/h1-7H,8-9H2.
What are the key properties of 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole?
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole has a molecular weight of 413.13 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole is sourced from PubChem (CID 104631366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).