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

C14H11NOS — CID 935415

IUPAC2-(4-methylphenyl)-1,2-benzothiazol-3-one
SMILESCc1ccc(-n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C14H11NOS/c1-10-6-8-11(9-7-10)15-14(16)12-4-2-3-5-13(12)17-15/h2-9H,1H3
InChIKeyKRXMYBAZKJBJAB-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.36
Rot. Bonds1

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

2-(4-methylphenyl)-1,2-benzothiazol-3-one (PubChem CID 935415) has the molecular formula C14H11NOS and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-1,2-benzothiazol-3-one
PubChem CID935415
Molecular FormulaC14H11NOS
Molecular Weight241.32 g/mol
Exact Mass241.06
IUPAC Name2-(4-methylphenyl)-1,2-benzothiazol-3-one
SMILESCc1ccc(-n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C14H11NOS/c1-10-6-8-11(9-7-10)15-14(16)12-4-2-3-5-13(12)17-15/h2-9H,1H3
InChIKeyKRXMYBAZKJBJAB-UHFFFAOYSA-N
XLogP3.36
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ebselen
CID 3194
2-phenyl-1,2-benzisothiazol-3-(2H)-one
CID 164981
5-Fluoro-2-phenyl-1,2-benzothiazol-3-one
CID 22416235
2-(2,5-Dimethylphenyl)-6-fluoro-1,2-benzothiazol-3-one
CID 1510389
6-Fluoro-2-(2-methylphenyl)-1,2-benzothiazol-3-one
CID 1510379
1,2-Benzisoselenazol-3(2H)-one, 2-(4-methylphenyl)-
CID 3067566
Benzonitrile, 4-(3-oxo-1,2-benzisoselenazol-2(3H)-yl)-
CID 3067576
1,2-Benzisoselenazol-3(2H)-one, 2-(4-(trifluoromethyl)phenyl)-
CID 3067590
2-[4-Methyl-3-(piperidine-1-sulfonyl)phenyl]-2,3-dihydro-1,2-benzothiazol-3-one
CID 2327953
Ebselen Oxide
CID 368655
N,N-dimethyl-3-(3-oxo-1,2-benzothiazol-2-yl)benzamide
CID 16749996
2-(4-Chlorophenyl)-1,2-benzothiazol-3-one
CID 11219195

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(4-methylphenyl)-1,2-benzothiazol-3-one (CID 935415) is 2-(4-methylphenyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(4-methylphenyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(4-methylphenyl)-1,2-benzothiazol-3-one is Cc1ccc(-n2sc3ccccc3c2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1,2-benzothiazol-3-one?
The InChIKey is KRXMYBAZKJBJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NOS/c1-10-6-8-11(9-7-10)15-14(16)12-4-2-3-5-13(12)17-15/h2-9H,1H3.
What are the key properties of 2-(4-methylphenyl)-1,2-benzothiazol-3-one?
2-(4-methylphenyl)-1,2-benzothiazol-3-one has a molecular weight of 241.32 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 935415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).