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

C16H15NOS — CID 134135259

IUPAC2-(3-phenylpropyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1CCCc1ccccc1
InChIInChI=1S/C16H15NOS/c18-16-14-10-4-5-11-15(14)19-17(16)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2
InChIKeyCPXPGFUBQYOVQL-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.70
Rot. Bonds4

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

2-(3-phenylpropyl)-1,2-benzothiazol-3-one (PubChem CID 134135259) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(3-phenylpropyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(3-phenylpropyl)-1,2-benzothiazol-3-one
PubChem CID134135259
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name2-(3-phenylpropyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1CCCc1ccccc1
InChIInChI=1S/C16H15NOS/c18-16-14-10-4-5-11-15(14)19-17(16)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2
InChIKeyCPXPGFUBQYOVQL-UHFFFAOYSA-N
XLogP3.70
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-phenylpropyl)-1,2-benzothiazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(3-phenylpropyl)-1,2-benzothiazol-3-one (CID 134135259) is 2-(3-phenylpropyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(3-phenylpropyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(3-phenylpropyl)-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1CCCc1ccccc1.
What is the InChIKey of 2-(3-phenylpropyl)-1,2-benzothiazol-3-one?
The InChIKey is CPXPGFUBQYOVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c18-16-14-10-4-5-11-15(14)19-17(16)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2.
What are the key properties of 2-(3-phenylpropyl)-1,2-benzothiazol-3-one?
2-(3-phenylpropyl)-1,2-benzothiazol-3-one has a molecular weight of 269.37 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 134135259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).