1-chloro-2-methyl-1-(2-methylphenyl)-1,2-benzothiazol-3-one

C15H14ClNOS — CID 10661283

IUPAC1-chloro-2-methyl-1-(2-methylphenyl)-1,2-benzothiazol-3-one
SMILESCc1ccccc1S1(Cl)c2ccccc2C(=O)N1C
InChIInChI=1S/C15H14ClNOS/c1-11-7-3-5-9-13(11)19(16)14-10-6-4-8-12(14)15(18)17(19)2/h3-10H,1-2H3
InChIKeyMLIXJHAMLNVTIF-UHFFFAOYSA-N
MW291.80 g/mol
LogP4.37
Rot. Bonds1

About 1-chloro-2-methyl-1-(2-methylphenyl)-1,2-benzothiazol-3-one

1-chloro-2-methyl-1-(2-methylphenyl)-1,2-benzothiazol-3-one (PubChem CID 10661283) has the molecular formula C15H14ClNOS and a molecular weight of 291.80 g/mol. Its IUPAC name is 1-chloro-2-methyl-1-(2-methylphenyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1-chloro-2-methyl-1-(2-methylphenyl)-1,2-benzothiazol-3-one
PubChem CID10661283
Molecular FormulaC15H14ClNOS
Molecular Weight291.80 g/mol
Exact Mass291.05
IUPAC Name1-chloro-2-methyl-1-(2-methylphenyl)-1,2-benzothiazol-3-one
SMILESCc1ccccc1S1(Cl)c2ccccc2C(=O)N1C
InChIInChI=1S/C15H14ClNOS/c1-11-7-3-5-9-13(11)19(16)14-10-6-4-8-12(14)15(18)17(19)2/h3-10H,1-2H3
InChIKeyMLIXJHAMLNVTIF-UHFFFAOYSA-N
XLogP4.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 54.37
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-(2-methylphenyl)-1,2-benzothiazol-3-one?
The IUPAC name of 1-chloro-2-methyl-1-(2-methylphenyl)-1,2-benzothiazol-3-one (CID 10661283) is 1-chloro-2-methyl-1-(2-methylphenyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 1-chloro-2-methyl-1-(2-methylphenyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 1-chloro-2-methyl-1-(2-methylphenyl)-1,2-benzothiazol-3-one is Cc1ccccc1S1(Cl)c2ccccc2C(=O)N1C.
What is the InChIKey of 1-chloro-2-methyl-1-(2-methylphenyl)-1,2-benzothiazol-3-one?
The InChIKey is MLIXJHAMLNVTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNOS/c1-11-7-3-5-9-13(11)19(16)14-10-6-4-8-12(14)15(18)17(19)2/h3-10H,1-2H3.
What are the key properties of 1-chloro-2-methyl-1-(2-methylphenyl)-1,2-benzothiazol-3-one?
1-chloro-2-methyl-1-(2-methylphenyl)-1,2-benzothiazol-3-one has a molecular weight of 291.80 g/mol, XLogP of 4.37, 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-(2-methylphenyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 10661283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).