6-(2-bromoethoxy)-3-(4-bromophenyl)-1,2-benzothiazole

C15H11Br2NOS — CID 22314138

IUPAC6-(2-bromoethoxy)-3-(4-bromophenyl)-1,2-benzothiazole
SMILESBrCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C15H11Br2NOS/c16-7-8-19-12-5-6-13-14(9-12)20-18-15(13)10-1-3-11(17)4-2-10/h1-6,9H,7-8H2
InChIKeyHNONDAOSRDOSPB-UHFFFAOYSA-N
MW413.13 g/mol
LogP5.50
Rot. Bonds4

About 6-(2-bromoethoxy)-3-(4-bromophenyl)-1,2-benzothiazole

6-(2-bromoethoxy)-3-(4-bromophenyl)-1,2-benzothiazole (PubChem CID 22314138) has the molecular formula C15H11Br2NOS and a molecular weight of 413.13 g/mol. Its IUPAC name is 6-(2-bromoethoxy)-3-(4-bromophenyl)-1,2-benzothiazole.

Molecular Properties

Compound Name6-(2-bromoethoxy)-3-(4-bromophenyl)-1,2-benzothiazole
PubChem CID22314138
Molecular FormulaC15H11Br2NOS
Molecular Weight413.13 g/mol
Exact Mass410.89
IUPAC Name6-(2-bromoethoxy)-3-(4-bromophenyl)-1,2-benzothiazole
SMILESBrCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C15H11Br2NOS/c16-7-8-19-12-5-6-13-14(9-12)20-18-15(13)10-1-3-11(17)4-2-10/h1-6,9H,7-8H2
InChIKeyHNONDAOSRDOSPB-UHFFFAOYSA-N
XLogP5.50
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 ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoethoxy)-3-(4-bromophenyl)-1,2-benzothiazole?
The IUPAC name of 6-(2-bromoethoxy)-3-(4-bromophenyl)-1,2-benzothiazole (CID 22314138) is 6-(2-bromoethoxy)-3-(4-bromophenyl)-1,2-benzothiazole.
What is the SMILES notation for 6-(2-bromoethoxy)-3-(4-bromophenyl)-1,2-benzothiazole?
The canonical SMILES for 6-(2-bromoethoxy)-3-(4-bromophenyl)-1,2-benzothiazole is BrCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1.
What is the InChIKey of 6-(2-bromoethoxy)-3-(4-bromophenyl)-1,2-benzothiazole?
The InChIKey is HNONDAOSRDOSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NOS/c16-7-8-19-12-5-6-13-14(9-12)20-18-15(13)10-1-3-11(17)4-2-10/h1-6,9H,7-8H2.
What are the key properties of 6-(2-bromoethoxy)-3-(4-bromophenyl)-1,2-benzothiazole?
6-(2-bromoethoxy)-3-(4-bromophenyl)-1,2-benzothiazole has a molecular weight of 413.13 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoethoxy)-3-(4-bromophenyl)-1,2-benzothiazole is sourced from PubChem (CID 22314138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).