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

C16H15NO2S — CID 3157896

IUPAC3-(3-phenoxypropyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCOc1ccccc1
InChIInChI=1S/C16H15NO2S/c18-16-17(14-9-4-5-10-15(14)20-16)11-6-12-19-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2
InChIKeyCCJQOTFFLVAEDM-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.53
Rot. Bonds5

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

3-(3-phenoxypropyl)-1,3-benzothiazol-2-one (PubChem CID 3157896) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-(3-phenoxypropyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-(3-phenoxypropyl)-1,3-benzothiazol-2-one
PubChem CID3157896
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name3-(3-phenoxypropyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCOc1ccccc1
InChIInChI=1S/C16H15NO2S/c18-16-17(14-9-4-5-10-15(14)20-16)11-6-12-19-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2
InChIKeyCCJQOTFFLVAEDM-UHFFFAOYSA-N
XLogP3.53
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenoxypropyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-(3-phenoxypropyl)-1,3-benzothiazol-2-one (CID 3157896) is 3-(3-phenoxypropyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-(3-phenoxypropyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-(3-phenoxypropyl)-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1CCCOc1ccccc1.
What is the InChIKey of 3-(3-phenoxypropyl)-1,3-benzothiazol-2-one?
The InChIKey is CCJQOTFFLVAEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c18-16-17(14-9-4-5-10-15(14)20-16)11-6-12-19-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2.
What are the key properties of 3-(3-phenoxypropyl)-1,3-benzothiazol-2-one?
3-(3-phenoxypropyl)-1,3-benzothiazol-2-one has a molecular weight of 285.37 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenoxypropyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 3157896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).