6-chloro-2-(3-ethoxy-2-oxopropyl)-1,1-dioxo-1,2-benzothiazol-3-one

C12H12ClNO5S — CID 126803042

IUPAC6-chloro-2-(3-ethoxy-2-oxopropyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCOCC(=O)CN1C(=O)c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C12H12ClNO5S/c1-2-19-7-9(15)6-14-12(16)10-4-3-8(13)5-11(10)20(14,17)18/h3-5H,2,6-7H2,1H3
InChIKeyOAAPSWCWRIBSIL-UHFFFAOYSA-N
MW317.75 g/mol
LogP1.09
Rot. Bonds5

About 6-chloro-2-(3-ethoxy-2-oxopropyl)-1,1-dioxo-1,2-benzothiazol-3-one

6-chloro-2-(3-ethoxy-2-oxopropyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 126803042) has the molecular formula C12H12ClNO5S and a molecular weight of 317.75 g/mol. Its IUPAC name is 6-chloro-2-(3-ethoxy-2-oxopropyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-chloro-2-(3-ethoxy-2-oxopropyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID126803042
Molecular FormulaC12H12ClNO5S
Molecular Weight317.75 g/mol
Exact Mass317.01
IUPAC Name6-chloro-2-(3-ethoxy-2-oxopropyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCOCC(=O)CN1C(=O)c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C12H12ClNO5S/c1-2-19-7-9(15)6-14-12(16)10-4-3-8(13)5-11(10)20(14,17)18/h3-5H,2,6-7H2,1H3
InChIKeyOAAPSWCWRIBSIL-UHFFFAOYSA-N
XLogP1.09
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3-ethoxy-2-oxopropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 6-chloro-2-(3-ethoxy-2-oxopropyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 126803042) is 6-chloro-2-(3-ethoxy-2-oxopropyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-chloro-2-(3-ethoxy-2-oxopropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 6-chloro-2-(3-ethoxy-2-oxopropyl)-1,1-dioxo-1,2-benzothiazol-3-one is CCOCC(=O)CN1C(=O)c2ccc(Cl)cc2S1(=O)=O.
What is the InChIKey of 6-chloro-2-(3-ethoxy-2-oxopropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is OAAPSWCWRIBSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5S/c1-2-19-7-9(15)6-14-12(16)10-4-3-8(13)5-11(10)20(14,17)18/h3-5H,2,6-7H2,1H3.
What are the key properties of 6-chloro-2-(3-ethoxy-2-oxopropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
6-chloro-2-(3-ethoxy-2-oxopropyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 317.75 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3-ethoxy-2-oxopropyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 126803042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).