3-[4-(azepan-1-yl)butyl]-5-chloro-1,3-benzothiazol-2-one

C17H23ClN2OS — CID 155515129

IUPAC3-[4-(azepan-1-yl)butyl]-5-chloro-1,3-benzothiazol-2-one
SMILESO=c1sc2ccc(Cl)cc2n1CCCCN1CCCCCC1
InChIInChI=1S/C17H23ClN2OS/c18-14-7-8-16-15(13-14)20(17(21)22-16)12-6-5-11-19-9-3-1-2-4-10-19/h7-8,13H,1-6,9-12H2
InChIKeyAJQZEAWBIPLGIA-UHFFFAOYSA-N
MW338.90 g/mol
LogP4.37
Rot. Bonds5

About 3-[4-(azepan-1-yl)butyl]-5-chloro-1,3-benzothiazol-2-one

3-[4-(azepan-1-yl)butyl]-5-chloro-1,3-benzothiazol-2-one (PubChem CID 155515129) has the molecular formula C17H23ClN2OS and a molecular weight of 338.90 g/mol. Its IUPAC name is 3-[4-(azepan-1-yl)butyl]-5-chloro-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[4-(azepan-1-yl)butyl]-5-chloro-1,3-benzothiazol-2-one
PubChem CID155515129
Molecular FormulaC17H23ClN2OS
Molecular Weight338.90 g/mol
Exact Mass338.12
IUPAC Name3-[4-(azepan-1-yl)butyl]-5-chloro-1,3-benzothiazol-2-one
SMILESO=c1sc2ccc(Cl)cc2n1CCCCN1CCCCCC1
InChIInChI=1S/C17H23ClN2OS/c18-14-7-8-16-15(13-14)20(17(21)22-16)12-6-5-11-19-9-3-1-2-4-10-19/h7-8,13H,1-6,9-12H2
InChIKeyAJQZEAWBIPLGIA-UHFFFAOYSA-N
XLogP4.37
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.90
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(azepan-1-yl)butyl]-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

Related Compounds

CID 603829
CID 603829
CID 71817536
CID 71817536
CID 71817537
CID 71817537
CID 71817538
CID 71817538
CID 71817687
CID 71817687
CID 118713591
CID 118713591
CID 118713592
CID 118713592
CID 118731573
CID 118731573
CID 155528147
CID 155528147
CID 155565622
CID 155565622
CID 676574
CID 676574
CID 36417
CID 36417

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-yl)butyl]-5-chloro-1,3-benzothiazol-2-one?
The IUPAC name of 3-[4-(azepan-1-yl)butyl]-5-chloro-1,3-benzothiazol-2-one (CID 155515129) is 3-[4-(azepan-1-yl)butyl]-5-chloro-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[4-(azepan-1-yl)butyl]-5-chloro-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[4-(azepan-1-yl)butyl]-5-chloro-1,3-benzothiazol-2-one is O=c1sc2ccc(Cl)cc2n1CCCCN1CCCCCC1.
What is the InChIKey of 3-[4-(azepan-1-yl)butyl]-5-chloro-1,3-benzothiazol-2-one?
The InChIKey is AJQZEAWBIPLGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2OS/c18-14-7-8-16-15(13-14)20(17(21)22-16)12-6-5-11-19-9-3-1-2-4-10-19/h7-8,13H,1-6,9-12H2.
What are the key properties of 3-[4-(azepan-1-yl)butyl]-5-chloro-1,3-benzothiazol-2-one?
3-[4-(azepan-1-yl)butyl]-5-chloro-1,3-benzothiazol-2-one has a molecular weight of 338.90 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-yl)butyl]-5-chloro-1,3-benzothiazol-2-one is sourced from PubChem (CID 155515129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).