2-[(2-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C15H13NO3S — CID 4801151

IUPAC2-[(2-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1ccccc1CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H13NO3S/c1-11-6-2-3-7-12(11)10-16-15(17)13-8-4-5-9-14(13)20(16,18)19/h2-9H,10H2,1H3
InChIKeyUIPQYMMMVRBSOE-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.34
Rot. Bonds2

About 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(2-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 4801151) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID4801151
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name2-[(2-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1ccccc1CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H13NO3S/c1-11-6-2-3-7-12(11)10-16-15(17)13-8-4-5-9-14(13)20(16,18)19/h2-9H,10H2,1H3
InChIKeyUIPQYMMMVRBSOE-UHFFFAOYSA-N
XLogP2.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-(1,1-dioxido-3-oxobenzo(d)isothiazol-2(3H)-yl)acetic acid
CID 818753
2-(Chloromethyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 2302435
Saccharin N-(2-acetic acid methyl ester)
CID 81142
(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile
CID 239728
2-(2-Oxopropyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 706033
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 4801151) is 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is Cc1ccccc1CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is UIPQYMMMVRBSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-11-6-2-3-7-12(11)10-16-15(17)13-8-4-5-9-14(13)20(16,18)19/h2-9H,10H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(2-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 287.34 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 4801151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).