1-chloro-2-methyl-1-phenyl-1,2-benzothiazol-3-one

C14H12ClNOS — CID 5255059

IUPAC1-chloro-2-methyl-1-phenyl-1,2-benzothiazol-3-one
SMILESCN1C(=O)c2ccccc2S1(Cl)c1ccccc1
InChIInChI=1S/C14H12ClNOS/c1-16-14(17)12-9-5-6-10-13(12)18(16,15)11-7-3-2-4-8-11/h2-10H,1H3
InChIKeyQMTQJJMYAUPMGQ-UHFFFAOYSA-N
MW277.78 g/mol
LogP4.06
Rot. Bonds1

About 1-chloro-2-methyl-1-phenyl-1,2-benzothiazol-3-one

1-chloro-2-methyl-1-phenyl-1,2-benzothiazol-3-one (PubChem CID 5255059) has the molecular formula C14H12ClNOS and a molecular weight of 277.78 g/mol. Its IUPAC name is 1-chloro-2-methyl-1-phenyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1-chloro-2-methyl-1-phenyl-1,2-benzothiazol-3-one
PubChem CID5255059
Molecular FormulaC14H12ClNOS
Molecular Weight277.78 g/mol
Exact Mass277.03
IUPAC Name1-chloro-2-methyl-1-phenyl-1,2-benzothiazol-3-one
SMILESCN1C(=O)c2ccccc2S1(Cl)c1ccccc1
InChIInChI=1S/C14H12ClNOS/c1-16-14(17)12-9-5-6-10-13(12)18(16,15)11-7-3-2-4-8-11/h2-10H,1H3
InChIKeyQMTQJJMYAUPMGQ-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Methyl-1,2-benzisothiazolin-3-one
CID 351236
2-methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 27290
2-Butyl-2,3-dihydrobenzisothiazol-3-one
CID 9837171
N-Benzylsaccharin
CID 95841
2-propyl-1,2-benzisothiazol-3(2H)-one
CID 640879
1,2-Benzisothiazol-3(2H)-one, 2-(phenylmethyl)-
CID 9834674
1,2-Benzisothiazol-3(2H)-one, 2-(2-propenyl)-
CID 12223544
2-(2-Methylpropyl) benzisothiazolin-3-one
CID 21099553
acs.jmedchem.1c00409_ST.177
CID 134135259
1,2-Benzisothiazol-3(2h)-one, 2-ethyl-, 1,1-dioxide
CID 236541
1,2-Benzisothiazol-3(2H)-one, 2-propyl-, 1,1-dioxide
CID 607305
2-Butyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 343662

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methyl-1-phenyl-1,2-benzothiazol-3-one?
The IUPAC name of 1-chloro-2-methyl-1-phenyl-1,2-benzothiazol-3-one (CID 5255059) is 1-chloro-2-methyl-1-phenyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 1-chloro-2-methyl-1-phenyl-1,2-benzothiazol-3-one?
The canonical SMILES for 1-chloro-2-methyl-1-phenyl-1,2-benzothiazol-3-one is CN1C(=O)c2ccccc2S1(Cl)c1ccccc1.
What is the InChIKey of 1-chloro-2-methyl-1-phenyl-1,2-benzothiazol-3-one?
The InChIKey is QMTQJJMYAUPMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNOS/c1-16-14(17)12-9-5-6-10-13(12)18(16,15)11-7-3-2-4-8-11/h2-10H,1H3.
What are the key properties of 1-chloro-2-methyl-1-phenyl-1,2-benzothiazol-3-one?
1-chloro-2-methyl-1-phenyl-1,2-benzothiazol-3-one has a molecular weight of 277.78 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methyl-1-phenyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 5255059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).