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

C10H8BrNOS — CID 82379286

IUPAC1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one
SMILESCC(=O)Cc1nc2ccc(Br)cc2s1
InChIInChI=1S/C10H8BrNOS/c1-6(13)4-10-12-8-3-2-7(11)5-9(8)14-10/h2-3,5H,4H2,1H3
InChIKeyKCRXAPYDHPIHHB-UHFFFAOYSA-N
MW270.15 g/mol
LogP3.19
Rot. Bonds2

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

1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one (PubChem CID 82379286) has the molecular formula C10H8BrNOS and a molecular weight of 270.15 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one
PubChem CID82379286
Molecular FormulaC10H8BrNOS
Molecular Weight270.15 g/mol
Exact Mass268.95
IUPAC Name1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one
SMILESCC(=O)Cc1nc2ccc(Br)cc2s1
InChIInChI=1S/C10H8BrNOS/c1-6(13)4-10-12-8-3-2-7(11)5-9(8)14-10/h2-3,5H,4H2,1H3
InChIKeyKCRXAPYDHPIHHB-UHFFFAOYSA-N
XLogP3.19
TPSA29.96 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 ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one?
The IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one (CID 82379286) is 1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one.
What is the SMILES notation for 1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one?
The canonical SMILES for 1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one is CC(=O)Cc1nc2ccc(Br)cc2s1.
What is the InChIKey of 1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one?
The InChIKey is KCRXAPYDHPIHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNOS/c1-6(13)4-10-12-8-3-2-7(11)5-9(8)14-10/h2-3,5H,4H2,1H3.
What are the key properties of 1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one?
1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one has a molecular weight of 270.15 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one is sourced from PubChem (CID 82379286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).