3-[2-(3-chlorophenoxy)ethyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one

C16H14ClNO4S — CID 51129486

IUPAC3-[2-(3-chlorophenoxy)ethyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
SMILESO=C1c2ccccc2CS(=O)(=O)N1CCOc1cccc(Cl)c1
InChIInChI=1S/C16H14ClNO4S/c17-13-5-3-6-14(10-13)22-9-8-18-16(19)15-7-2-1-4-12(15)11-23(18,20)21/h1-7,10H,8-9,11H2
InChIKeyMUDAAWKPRKBHLO-UHFFFAOYSA-N
MW351.81 g/mol
LogP2.70
Rot. Bonds4

About 3-[2-(3-chlorophenoxy)ethyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one

3-[2-(3-chlorophenoxy)ethyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one (PubChem CID 51129486) has the molecular formula C16H14ClNO4S and a molecular weight of 351.81 g/mol. Its IUPAC name is 3-[2-(3-chlorophenoxy)ethyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one.

Molecular Properties

Compound Name3-[2-(3-chlorophenoxy)ethyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
PubChem CID51129486
Molecular FormulaC16H14ClNO4S
Molecular Weight351.81 g/mol
Exact Mass351.03
IUPAC Name3-[2-(3-chlorophenoxy)ethyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
SMILESO=C1c2ccccc2CS(=O)(=O)N1CCOc1cccc(Cl)c1
InChIInChI=1S/C16H14ClNO4S/c17-13-5-3-6-14(10-13)22-9-8-18-16(19)15-7-2-1-4-12(15)11-23(18,20)21/h1-7,10H,8-9,11H2
InChIKeyMUDAAWKPRKBHLO-UHFFFAOYSA-N
XLogP2.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenoxy)ethyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The IUPAC name of 3-[2-(3-chlorophenoxy)ethyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one (CID 51129486) is 3-[2-(3-chlorophenoxy)ethyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one.
What is the SMILES notation for 3-[2-(3-chlorophenoxy)ethyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The canonical SMILES for 3-[2-(3-chlorophenoxy)ethyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one is O=C1c2ccccc2CS(=O)(=O)N1CCOc1cccc(Cl)c1.
What is the InChIKey of 3-[2-(3-chlorophenoxy)ethyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The InChIKey is MUDAAWKPRKBHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4S/c17-13-5-3-6-14(10-13)22-9-8-18-16(19)15-7-2-1-4-12(15)11-23(18,20)21/h1-7,10H,8-9,11H2.
What are the key properties of 3-[2-(3-chlorophenoxy)ethyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
3-[2-(3-chlorophenoxy)ethyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one has a molecular weight of 351.81 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenoxy)ethyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one is sourced from PubChem (CID 51129486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).