3-(phenoxymethyl)-1,3-benzothiazol-2-one

C14H11NO2S — CID 677530

IUPAC3-(phenoxymethyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1COc1ccccc1
InChIInChI=1S/C14H11NO2S/c16-14-15(10-17-11-6-2-1-3-7-11)12-8-4-5-9-13(12)18-14/h1-9H,10H2
InChIKeyIRGYDGKLOPGGBS-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.10
Rot. Bonds3

About 3-(phenoxymethyl)-1,3-benzothiazol-2-one

3-(phenoxymethyl)-1,3-benzothiazol-2-one (PubChem CID 677530) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-(phenoxymethyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-(phenoxymethyl)-1,3-benzothiazol-2-one
PubChem CID677530
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name3-(phenoxymethyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1COc1ccccc1
InChIInChI=1S/C14H11NO2S/c16-14-15(10-17-11-6-2-1-3-7-11)12-8-4-5-9-13(12)18-14/h1-9H,10H2
InChIKeyIRGYDGKLOPGGBS-UHFFFAOYSA-N
XLogP3.10
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-(phenoxymethyl)-1,3-benzothiazol-2-one (CID 677530) is 3-(phenoxymethyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-(phenoxymethyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-(phenoxymethyl)-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1COc1ccccc1.
What is the InChIKey of 3-(phenoxymethyl)-1,3-benzothiazol-2-one?
The InChIKey is IRGYDGKLOPGGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c16-14-15(10-17-11-6-2-1-3-7-11)12-8-4-5-9-13(12)18-14/h1-9H,10H2.
What are the key properties of 3-(phenoxymethyl)-1,3-benzothiazol-2-one?
3-(phenoxymethyl)-1,3-benzothiazol-2-one has a molecular weight of 257.31 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 677530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).