3-(1,3-benzothiazol-6-yl)-2-bromo-1-cyclopropylpropan-1-one

C13H12BrNOS — CID 107801506

IUPAC3-(1,3-benzothiazol-6-yl)-2-bromo-1-cyclopropylpropan-1-one
SMILESO=C(C(Br)Cc1ccc2ncsc2c1)C1CC1
InChIInChI=1S/C13H12BrNOS/c14-10(13(16)9-2-3-9)5-8-1-4-11-12(6-8)17-7-15-11/h1,4,6-7,9-10H,2-3,5H2
InChIKeyWVEHBOXOXWASPJ-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.58
Rot. Bonds4

About 3-(1,3-benzothiazol-6-yl)-2-bromo-1-cyclopropylpropan-1-one

3-(1,3-benzothiazol-6-yl)-2-bromo-1-cyclopropylpropan-1-one (PubChem CID 107801506) has the molecular formula C13H12BrNOS and a molecular weight of 310.22 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-yl)-2-bromo-1-cyclopropylpropan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-yl)-2-bromo-1-cyclopropylpropan-1-one
PubChem CID107801506
Molecular FormulaC13H12BrNOS
Molecular Weight310.22 g/mol
Exact Mass308.98
IUPAC Name3-(1,3-benzothiazol-6-yl)-2-bromo-1-cyclopropylpropan-1-one
SMILESO=C(C(Br)Cc1ccc2ncsc2c1)C1CC1
InChIInChI=1S/C13H12BrNOS/c14-10(13(16)9-2-3-9)5-8-1-4-11-12(6-8)17-7-15-11/h1,4,6-7,9-10H,2-3,5H2
InChIKeyWVEHBOXOXWASPJ-UHFFFAOYSA-N
XLogP3.58
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.58
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 3-(1,3-benzothiazol-6-yl)-2-bromo-1-cyclopropylpropan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-6-yl)-2-bromo-1-cyclopropylpropan-1-one (CID 107801506) is 3-(1,3-benzothiazol-6-yl)-2-bromo-1-cyclopropylpropan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-6-yl)-2-bromo-1-cyclopropylpropan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-6-yl)-2-bromo-1-cyclopropylpropan-1-one is O=C(C(Br)Cc1ccc2ncsc2c1)C1CC1.
What is the InChIKey of 3-(1,3-benzothiazol-6-yl)-2-bromo-1-cyclopropylpropan-1-one?
The InChIKey is WVEHBOXOXWASPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOS/c14-10(13(16)9-2-3-9)5-8-1-4-11-12(6-8)17-7-15-11/h1,4,6-7,9-10H,2-3,5H2.
What are the key properties of 3-(1,3-benzothiazol-6-yl)-2-bromo-1-cyclopropylpropan-1-one?
3-(1,3-benzothiazol-6-yl)-2-bromo-1-cyclopropylpropan-1-one has a molecular weight of 310.22 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-yl)-2-bromo-1-cyclopropylpropan-1-one is sourced from PubChem (CID 107801506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).