3-[2-(azepan-1-yl)ethyl]-5-chloro-1,3-benzothiazol-2-one

C15H19ClN2OS — CID 155528147

IUPAC3-[2-(azepan-1-yl)ethyl]-5-chloro-1,3-benzothiazol-2-one
SMILESO=c1sc2ccc(Cl)cc2n1CCN1CCCCCC1
InChIInChI=1S/C15H19ClN2OS/c16-12-5-6-14-13(11-12)18(15(19)20-14)10-9-17-7-3-1-2-4-8-17/h5-6,11H,1-4,7-10H2
InChIKeyPHEUGQWAFTWMAN-UHFFFAOYSA-N
MW310.85 g/mol
LogP3.59
Rot. Bonds3

About 3-[2-(azepan-1-yl)ethyl]-5-chloro-1,3-benzothiazol-2-one

3-[2-(azepan-1-yl)ethyl]-5-chloro-1,3-benzothiazol-2-one (PubChem CID 155528147) has the molecular formula C15H19ClN2OS and a molecular weight of 310.85 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)ethyl]-5-chloro-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)ethyl]-5-chloro-1,3-benzothiazol-2-one
PubChem CID155528147
Molecular FormulaC15H19ClN2OS
Molecular Weight310.85 g/mol
Exact Mass310.09
IUPAC Name3-[2-(azepan-1-yl)ethyl]-5-chloro-1,3-benzothiazol-2-one
SMILESO=c1sc2ccc(Cl)cc2n1CCN1CCCCCC1
InChIInChI=1S/C15H19ClN2OS/c16-12-5-6-14-13(11-12)18(15(19)20-14)10-9-17-7-3-1-2-4-8-17/h5-6,11H,1-4,7-10H2
InChIKeyPHEUGQWAFTWMAN-UHFFFAOYSA-N
XLogP3.59
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(azepan-1-yl)ethyl]-5-chloro-1,3-benzothiazol-2-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 3-[2-(azepan-1-yl)ethyl]-5-chloro-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-(azepan-1-yl)ethyl]-5-chloro-1,3-benzothiazol-2-one (CID 155528147) is 3-[2-(azepan-1-yl)ethyl]-5-chloro-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)ethyl]-5-chloro-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-(azepan-1-yl)ethyl]-5-chloro-1,3-benzothiazol-2-one is O=c1sc2ccc(Cl)cc2n1CCN1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)ethyl]-5-chloro-1,3-benzothiazol-2-one?
The InChIKey is PHEUGQWAFTWMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2OS/c16-12-5-6-14-13(11-12)18(15(19)20-14)10-9-17-7-3-1-2-4-8-17/h5-6,11H,1-4,7-10H2.
What are the key properties of 3-[2-(azepan-1-yl)ethyl]-5-chloro-1,3-benzothiazol-2-one?
3-[2-(azepan-1-yl)ethyl]-5-chloro-1,3-benzothiazol-2-one has a molecular weight of 310.85 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)ethyl]-5-chloro-1,3-benzothiazol-2-one is sourced from PubChem (CID 155528147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).