6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-one

C10H8BrNOS — CID 756356

IUPAC6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-one
SMILESC=CCn1c(=O)sc2cc(Br)ccc21
InChIInChI=1S/C10H8BrNOS/c1-2-5-12-8-4-3-7(11)6-9(8)14-10(12)13/h2-4,6H,1,5H2
InChIKeyHDQKRYLVTXELSX-UHFFFAOYSA-N
MW270.15 g/mol
LogP3.01
Rot. Bonds2

About 6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-one

6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-one (PubChem CID 756356) has the molecular formula C10H8BrNOS and a molecular weight of 270.15 g/mol. Its IUPAC name is 6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-one
PubChem CID756356
Molecular FormulaC10H8BrNOS
Molecular Weight270.15 g/mol
Exact Mass268.95
IUPAC Name6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-one
SMILESC=CCn1c(=O)sc2cc(Br)ccc21
InChIInChI=1S/C10H8BrNOS/c1-2-5-12-8-4-3-7(11)6-9(8)14-10(12)13/h2-4,6H,1,5H2
InChIKeyHDQKRYLVTXELSX-UHFFFAOYSA-N
XLogP3.01
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.15
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-one (CID 756356) is 6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-one is C=CCn1c(=O)sc2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-one?
The InChIKey is HDQKRYLVTXELSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNOS/c1-2-5-12-8-4-3-7(11)6-9(8)14-10(12)13/h2-4,6H,1,5H2.
What are the key properties of 6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-one?
6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-one has a molecular weight of 270.15 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 756356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).