5-methoxy-2-(2-oxopropyl)-1,2-benzothiazol-3-one

C11H11NO3S — CID 57281285

IUPAC5-methoxy-2-(2-oxopropyl)-1,2-benzothiazol-3-one
SMILESCOc1ccc2sn(CC(C)=O)c(=O)c2c1
InChIInChI=1S/C11H11NO3S/c1-7(13)6-12-11(14)9-5-8(15-2)3-4-10(9)16-12/h3-5H,6H2,1-2H3
InChIKeyWDGPHZILUGELLE-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.66
Rot. Bonds3

About 5-methoxy-2-(2-oxopropyl)-1,2-benzothiazol-3-one

5-methoxy-2-(2-oxopropyl)-1,2-benzothiazol-3-one (PubChem CID 57281285) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 5-methoxy-2-(2-oxopropyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-methoxy-2-(2-oxopropyl)-1,2-benzothiazol-3-one
PubChem CID57281285
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name5-methoxy-2-(2-oxopropyl)-1,2-benzothiazol-3-one
SMILESCOc1ccc2sn(CC(C)=O)c(=O)c2c1
InChIInChI=1S/C11H11NO3S/c1-7(13)6-12-11(14)9-5-8(15-2)3-4-10(9)16-12/h3-5H,6H2,1-2H3
InChIKeyWDGPHZILUGELLE-UHFFFAOYSA-N
XLogP1.66
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(2-oxopropyl)-1,2-benzothiazol-3-one?
The IUPAC name of 5-methoxy-2-(2-oxopropyl)-1,2-benzothiazol-3-one (CID 57281285) is 5-methoxy-2-(2-oxopropyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-methoxy-2-(2-oxopropyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 5-methoxy-2-(2-oxopropyl)-1,2-benzothiazol-3-one is COc1ccc2sn(CC(C)=O)c(=O)c2c1.
What is the InChIKey of 5-methoxy-2-(2-oxopropyl)-1,2-benzothiazol-3-one?
The InChIKey is WDGPHZILUGELLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-7(13)6-12-11(14)9-5-8(15-2)3-4-10(9)16-12/h3-5H,6H2,1-2H3.
What are the key properties of 5-methoxy-2-(2-oxopropyl)-1,2-benzothiazol-3-one?
5-methoxy-2-(2-oxopropyl)-1,2-benzothiazol-3-one has a molecular weight of 237.28 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(2-oxopropyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 57281285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).