2-(2-bromophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

C13H10BrNOS — CID 50987367

IUPAC2-(2-bromophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(-c3ccccc3Br)sc21
InChIInChI=1S/C13H10BrNOS/c14-9-5-2-1-4-8(9)13-15-10-6-3-7-11(16)12(10)17-13/h1-2,4-5H,3,6-7H2
InChIKeyKFMDXWVXJKARCP-UHFFFAOYSA-N
MW308.20 g/mol
LogP4.09
Rot. Bonds1

About 2-(2-bromophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-(2-bromophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 50987367) has the molecular formula C13H10BrNOS and a molecular weight of 308.20 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(2-bromophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID50987367
Molecular FormulaC13H10BrNOS
Molecular Weight308.20 g/mol
Exact Mass306.97
IUPAC Name2-(2-bromophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(-c3ccccc3Br)sc21
InChIInChI=1S/C13H10BrNOS/c14-9-5-2-1-4-8(9)13-15-10-6-3-7-11(16)12(10)17-13/h1-2,4-5H,3,6-7H2
InChIKeyKFMDXWVXJKARCP-UHFFFAOYSA-N
XLogP4.09
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(2-bromophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 50987367) is 2-(2-bromophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(2-bromophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(2-bromophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is O=C1CCCc2nc(-c3ccccc3Br)sc21.
What is the InChIKey of 2-(2-bromophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is KFMDXWVXJKARCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNOS/c14-9-5-2-1-4-8(9)13-15-10-6-3-7-11(16)12(10)17-13/h1-2,4-5H,3,6-7H2.
What are the key properties of 2-(2-bromophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(2-bromophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 308.20 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 50987367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).