2-(4-chlorophenyl)-1,2-benzothiazol-3-one

C13H8ClNOS — CID 11219195

IUPAC2-(4-chlorophenyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClNOS/c14-9-5-7-10(8-6-9)15-13(16)11-3-1-2-4-12(11)17-15/h1-8H
InChIKeyXZZLYYYXSWYYKL-UHFFFAOYSA-N
MW261.73 g/mol
LogP3.71
Rot. Bonds1

About 2-(4-chlorophenyl)-1,2-benzothiazol-3-one

2-(4-chlorophenyl)-1,2-benzothiazol-3-one (PubChem CID 11219195) has the molecular formula C13H8ClNOS and a molecular weight of 261.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1,2-benzothiazol-3-one
PubChem CID11219195
Molecular FormulaC13H8ClNOS
Molecular Weight261.73 g/mol
Exact Mass261.00
IUPAC Name2-(4-chlorophenyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClNOS/c14-9-5-7-10(8-6-9)15-13(16)11-3-1-2-4-12(11)17-15/h1-8H
InChIKeyXZZLYYYXSWYYKL-UHFFFAOYSA-N
XLogP3.71
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-1,2-benzisothiazol-3-(2H)-one
CID 164981
2-(4-Methylphenyl)-2,3-dihydro-1,2-benzothiazol-3-one
CID 935415
Phthalimide, N-(p-chlorophenyl)-
CID 81867
6-Fluoro-2-(2-methylphenyl)-1,2-benzothiazol-3-one
CID 1510379
2-(4-Chlorophenyl)-1,2-benzisoselenazol-3(2H)-one
CID 368648
2-(4-chlorophenyl)-6-fluorobenzo[d]isothiazol-3(2H)-one
CID 1510388
5-Fluoro-2-phenyl-1,2-benzothiazol-3-one
CID 22416235
6-Fluoro-2-phenyl-1,2-benzothiazol-3-one
CID 1510378
2-(3-Iodophenyl)-2,3-dihydro-1,2-benzothiazol-3-one
CID 25181207
acs.jmedchem.1c00409_ST.172
CID 81434740
N-(4-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 1019053
1,2-Benzisothiazole-2-acetamide, N-(4-chlorophenyl)-6-fluoro-2,3-dihydro-3-oxo-
CID 5301512

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-1,2-benzothiazol-3-one (CID 11219195) is 2-(4-chlorophenyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1,2-benzothiazol-3-one?
The InChIKey is XZZLYYYXSWYYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNOS/c14-9-5-7-10(8-6-9)15-13(16)11-3-1-2-4-12(11)17-15/h1-8H.
What are the key properties of 2-(4-chlorophenyl)-1,2-benzothiazol-3-one?
2-(4-chlorophenyl)-1,2-benzothiazol-3-one has a molecular weight of 261.73 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 11219195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).