2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C17H15NO4S — CID 2531714

IUPAC2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1ccc(C)c(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C17H15NO4S/c1-11-7-8-12(2)14(9-11)15(19)10-18-17(20)13-5-3-4-6-16(13)23(18,21)22/h3-9H,10H2,1-2H3
InChIKeyYQEOSNWHHQZEHP-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.33
Rot. Bonds3

About 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 2531714) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID2531714
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1ccc(C)c(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C17H15NO4S/c1-11-7-8-12(2)14(9-11)15(19)10-18-17(20)13-5-3-4-6-16(13)23(18,21)22/h3-9H,10H2,1-2H3
InChIKeyYQEOSNWHHQZEHP-UHFFFAOYSA-N
XLogP2.33
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 2531714) is 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is Cc1ccc(C)c(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is YQEOSNWHHQZEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-11-7-8-12(2)14(9-11)15(19)10-18-17(20)13-5-3-4-6-16(13)23(18,21)22/h3-9H,10H2,1-2H3.
What are the key properties of 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 329.38 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 2531714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).