2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C16H13NO4S — CID 2815176

IUPAC2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1ccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C16H13NO4S/c1-11-6-8-12(9-7-11)14(18)10-17-16(19)13-4-2-3-5-15(13)22(17,20)21/h2-9H,10H2,1H3
InChIKeyOWFJEUOLFWDDLQ-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.02
Rot. Bonds3

About 2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 2815176) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID2815176
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1ccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C16H13NO4S/c1-11-6-8-12(9-7-11)14(18)10-17-16(19)13-4-2-3-5-15(13)22(17,20)21/h2-9H,10H2,1H3
InChIKeyOWFJEUOLFWDDLQ-UHFFFAOYSA-N
XLogP2.02
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7560366
2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 11987559
N-methyl-N-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 7382240
2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 43042551
2-[2-(2-bromophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 139083885
1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one
CID 50927852
2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 63902877
5-methyl-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one
CID 20608632
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one
CID 1042998
2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 60779207
N-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 4635045

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 2815176) is 2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is Cc1ccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is OWFJEUOLFWDDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-11-6-8-12(9-7-11)14(18)10-17-16(19)13-4-2-3-5-15(13)22(17,20)21/h2-9H,10H2,1H3.
What are the key properties of 2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 315.35 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 2815176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).