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

C16H13Br2NOS — CID 22314069

IUPAC3-(4-bromophenyl)-6-(3-bromopropoxy)-1,2-benzothiazole
SMILESBrCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C16H13Br2NOS/c17-8-1-9-20-13-6-7-14-15(10-13)21-19-16(14)11-2-4-12(18)5-3-11/h2-7,10H,1,8-9H2
InChIKeyDAODCSTZHDMLTC-UHFFFAOYSA-N
MW427.16 g/mol
LogP5.89
Rot. Bonds5

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

3-(4-bromophenyl)-6-(3-bromopropoxy)-1,2-benzothiazole (PubChem CID 22314069) has the molecular formula C16H13Br2NOS and a molecular weight of 427.16 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-(3-bromopropoxy)-1,2-benzothiazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-(3-bromopropoxy)-1,2-benzothiazole
PubChem CID22314069
Molecular FormulaC16H13Br2NOS
Molecular Weight427.16 g/mol
Exact Mass424.91
IUPAC Name3-(4-bromophenyl)-6-(3-bromopropoxy)-1,2-benzothiazole
SMILESBrCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C16H13Br2NOS/c17-8-1-9-20-13-6-7-14-15(10-13)21-19-16(14)11-2-4-12(18)5-3-11/h2-7,10H,1,8-9H2
InChIKeyDAODCSTZHDMLTC-UHFFFAOYSA-N
XLogP5.89
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.16
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-(3-bromopropoxy)-1,2-benzothiazole?
The IUPAC name of 3-(4-bromophenyl)-6-(3-bromopropoxy)-1,2-benzothiazole (CID 22314069) is 3-(4-bromophenyl)-6-(3-bromopropoxy)-1,2-benzothiazole.
What is the SMILES notation for 3-(4-bromophenyl)-6-(3-bromopropoxy)-1,2-benzothiazole?
The canonical SMILES for 3-(4-bromophenyl)-6-(3-bromopropoxy)-1,2-benzothiazole is BrCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1.
What is the InChIKey of 3-(4-bromophenyl)-6-(3-bromopropoxy)-1,2-benzothiazole?
The InChIKey is DAODCSTZHDMLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NOS/c17-8-1-9-20-13-6-7-14-15(10-13)21-19-16(14)11-2-4-12(18)5-3-11/h2-7,10H,1,8-9H2.
What are the key properties of 3-(4-bromophenyl)-6-(3-bromopropoxy)-1,2-benzothiazole?
3-(4-bromophenyl)-6-(3-bromopropoxy)-1,2-benzothiazole has a molecular weight of 427.16 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-(3-bromopropoxy)-1,2-benzothiazole is sourced from PubChem (CID 22314069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).