2-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C16H15NO5S — CID 3973744

IUPAC2-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc(OCCN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C16H15NO5S/c1-21-12-6-8-13(9-7-12)22-11-10-17-16(18)14-4-2-3-5-15(14)23(17,19)20/h2-9H,10-11H2,1H3
InChIKeyBEUNVGJTWZHDJD-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.92
Rot. Bonds5

About 2-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 3973744) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID3973744
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name2-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc(OCCN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C16H15NO5S/c1-21-12-6-8-13(9-7-12)22-11-10-17-16(18)14-4-2-3-5-15(14)23(17,19)20/h2-9H,10-11H2,1H3
InChIKeyBEUNVGJTWZHDJD-UHFFFAOYSA-N
XLogP1.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 3973744) is 2-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one is COc1ccc(OCCN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is BEUNVGJTWZHDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-21-12-6-8-13(9-7-12)22-11-10-17-16(18)14-4-2-3-5-15(14)23(17,19)20/h2-9H,10-11H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 333.37 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 3973744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).