2-(phenoxymethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

C14H13NO2S — CID 55104117

IUPAC2-(phenoxymethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(COc3ccccc3)sc21
InChIInChI=1S/C14H13NO2S/c16-12-8-4-7-11-14(12)18-13(15-11)9-17-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyXKTDQENHRXIRMV-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.24
Rot. Bonds3

About 2-(phenoxymethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-(phenoxymethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 55104117) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-(phenoxymethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(phenoxymethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID55104117
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name2-(phenoxymethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(COc3ccccc3)sc21
InChIInChI=1S/C14H13NO2S/c16-12-8-4-7-11-14(12)18-13(15-11)9-17-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyXKTDQENHRXIRMV-UHFFFAOYSA-N
XLogP3.24
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(phenoxymethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(phenoxymethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 55104117) is 2-(phenoxymethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(phenoxymethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(phenoxymethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is O=C1CCCc2nc(COc3ccccc3)sc21.
What is the InChIKey of 2-(phenoxymethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is XKTDQENHRXIRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c16-12-8-4-7-11-14(12)18-13(15-11)9-17-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2.
What are the key properties of 2-(phenoxymethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(phenoxymethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 259.33 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenoxymethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 55104117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).