5-methyl-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one

C11H11NO4S — CID 20608632

IUPAC5-methyl-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one
SMILESCC(=O)CN1C(=O)c2cc(C)ccc2S1(=O)=O
InChIInChI=1S/C11H11NO4S/c1-7-3-4-10-9(5-7)11(14)12(6-8(2)13)17(10,15)16/h3-5H,6H2,1-2H3
InChIKeyTZESELNOSFFGFL-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.73
Rot. Bonds2

About 5-methyl-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one

5-methyl-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one (PubChem CID 20608632) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 5-methyl-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-methyl-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one
PubChem CID20608632
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name5-methyl-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one
SMILESCC(=O)CN1C(=O)c2cc(C)ccc2S1(=O)=O
InChIInChI=1S/C11H11NO4S/c1-7-3-4-10-9(5-7)11(14)12(6-8(2)13)17(10,15)16/h3-5H,6H2,1-2H3
InChIKeyTZESELNOSFFGFL-UHFFFAOYSA-N
XLogP0.73
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one
CID 18759934
2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815176
2-[2-(carboxymethyl)-1,1,3,5,7,7-hexaoxo-[1,2]thiazolo[4,5-f][1,2]benzothiazol-6-yl]acetic acid
CID 3257804
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 94020028
N-ethyl-N-(3-methylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 7422966
5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one
CID 19023463
N-methyl-N-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 7382240
(E)-4-(5-fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile
CID 70464639
(E)-4-(5-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile
CID 70465131
2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 43042551
5-amino-2-(6-hydroxyhexyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 107703741
3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile
CID 54363480

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one?
The IUPAC name of 5-methyl-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one (CID 20608632) is 5-methyl-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-methyl-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 5-methyl-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one is CC(=O)CN1C(=O)c2cc(C)ccc2S1(=O)=O.
What is the InChIKey of 5-methyl-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one?
The InChIKey is TZESELNOSFFGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-7-3-4-10-9(5-7)11(14)12(6-8(2)13)17(10,15)16/h3-5H,6H2,1-2H3.
What are the key properties of 5-methyl-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one?
5-methyl-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one has a molecular weight of 253.28 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 20608632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).