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

C13H9BrClNOS — CID 102547313

IUPAC2-bromo-5-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CC(c2ccc(Cl)cc2)Cc2nc(Br)sc21
InChIInChI=1S/C13H9BrClNOS/c14-13-16-10-5-8(6-11(17)12(10)18-13)7-1-3-9(15)4-2-7/h1-4,8H,5-6H2
InChIKeyLFQFJZNWQYFFBC-UHFFFAOYSA-N
MW342.65 g/mol
LogP4.47
Rot. Bonds1

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

2-bromo-5-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 102547313) has the molecular formula C13H9BrClNOS and a molecular weight of 342.65 g/mol. Its IUPAC name is 2-bromo-5-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-bromo-5-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID102547313
Molecular FormulaC13H9BrClNOS
Molecular Weight342.65 g/mol
Exact Mass340.93
IUPAC Name2-bromo-5-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CC(c2ccc(Cl)cc2)Cc2nc(Br)sc21
InChIInChI=1S/C13H9BrClNOS/c14-13-16-10-5-8(6-11(17)12(10)18-13)7-1-3-9(15)4-2-7/h1-4,8H,5-6H2
InChIKeyLFQFJZNWQYFFBC-UHFFFAOYSA-N
XLogP4.47
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.65
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-2-bromo-5-(2-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 97033826
(5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 97033841
2-tert-butyl-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 59128829
2-amino-7-(4-chlorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 11948703
N-[(5R)-7-oxo-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 714175
N-[(7S)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide
CID 831476
(7R)-7-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 42570579
(7S)-7-(4-chlorophenyl)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 41285448
2-(4-chloroanilino)-7-(4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 3581185
(6R)-2-(4-chlorophenyl)-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100671
6-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503579
5-(4-chlorophenyl)-2-(2,4-dioxopentan-3-yl)-3-oxocyclohexen-1-olate
CID 134092725

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-bromo-5-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 102547313) is 2-bromo-5-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-bromo-5-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-bromo-5-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is O=C1CC(c2ccc(Cl)cc2)Cc2nc(Br)sc21.
What is the InChIKey of 2-bromo-5-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is LFQFJZNWQYFFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNOS/c14-13-16-10-5-8(6-11(17)12(10)18-13)7-1-3-9(15)4-2-7/h1-4,8H,5-6H2.
What are the key properties of 2-bromo-5-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-bromo-5-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 342.65 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 102547313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).