6-[(E)-4-bromobut-2-enoxy]-3-methyl-1,2-benzothiazole

C12H12BrNOS — CID 67597941

IUPAC6-[(E)-4-bromobut-2-enoxy]-3-methyl-1,2-benzothiazole
SMILESCc1nsc2cc(OC/C=C/CBr)ccc12
InChIInChI=1S/C12H12BrNOS/c1-9-11-5-4-10(8-12(11)16-14-9)15-7-3-2-6-13/h2-5,8H,6-7H2,1H3/b3-2+
InChIKeySOBVZSQJEFBEJF-NSCUHMNNSA-N
MW298.21 g/mol
LogP3.93
Rot. Bonds4

About 6-[(E)-4-bromobut-2-enoxy]-3-methyl-1,2-benzothiazole

6-[(E)-4-bromobut-2-enoxy]-3-methyl-1,2-benzothiazole (PubChem CID 67597941) has the molecular formula C12H12BrNOS and a molecular weight of 298.21 g/mol. Its IUPAC name is 6-[(E)-4-bromobut-2-enoxy]-3-methyl-1,2-benzothiazole.

Molecular Properties

Compound Name6-[(E)-4-bromobut-2-enoxy]-3-methyl-1,2-benzothiazole
PubChem CID67597941
Molecular FormulaC12H12BrNOS
Molecular Weight298.21 g/mol
Exact Mass296.98
IUPAC Name6-[(E)-4-bromobut-2-enoxy]-3-methyl-1,2-benzothiazole
SMILESCc1nsc2cc(OC/C=C/CBr)ccc12
InChIInChI=1S/C12H12BrNOS/c1-9-11-5-4-10(8-12(11)16-14-9)15-7-3-2-6-13/h2-5,8H,6-7H2,1H3/b3-2+
InChIKeySOBVZSQJEFBEJF-NSCUHMNNSA-N
XLogP3.93
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(E)-4-bromobut-2-enoxy]-3-methyl-1,2-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4-bromobut-2-enoxy]-3-methyl-1,2-benzothiazole?
The IUPAC name of 6-[(E)-4-bromobut-2-enoxy]-3-methyl-1,2-benzothiazole (CID 67597941) is 6-[(E)-4-bromobut-2-enoxy]-3-methyl-1,2-benzothiazole.
What is the SMILES notation for 6-[(E)-4-bromobut-2-enoxy]-3-methyl-1,2-benzothiazole?
The canonical SMILES for 6-[(E)-4-bromobut-2-enoxy]-3-methyl-1,2-benzothiazole is Cc1nsc2cc(OC/C=C/CBr)ccc12.
What is the InChIKey of 6-[(E)-4-bromobut-2-enoxy]-3-methyl-1,2-benzothiazole?
The InChIKey is SOBVZSQJEFBEJF-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H12BrNOS/c1-9-11-5-4-10(8-12(11)16-14-9)15-7-3-2-6-13/h2-5,8H,6-7H2,1H3/b3-2+.
What are the key properties of 6-[(E)-4-bromobut-2-enoxy]-3-methyl-1,2-benzothiazole?
6-[(E)-4-bromobut-2-enoxy]-3-methyl-1,2-benzothiazole has a molecular weight of 298.21 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4-bromobut-2-enoxy]-3-methyl-1,2-benzothiazole is sourced from PubChem (CID 67597941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).