4,6-dichloro-8-ethyl-8H-[1,3]thiazolo[4,5-c]azepine

C9H8Cl2N2S — CID 123945882

IUPAC4,6-dichloro-8-ethyl-8H-[1,3]thiazolo[4,5-c]azepine
SMILESCCC1C=C(Cl)N=C(Cl)c2ncsc21
InChIInChI=1S/C9H8Cl2N2S/c1-2-5-3-6(10)13-9(11)7-8(5)14-4-12-7/h3-5H,2H2,1H3
InChIKeyMJSHMTWZNSTNRK-UHFFFAOYSA-N
MW247.15 g/mol
LogP3.72
Rot. Bonds1

About 4,6-dichloro-8-ethyl-8H-[1,3]thiazolo[4,5-c]azepine

4,6-dichloro-8-ethyl-8H-[1,3]thiazolo[4,5-c]azepine (PubChem CID 123945882) has the molecular formula C9H8Cl2N2S and a molecular weight of 247.15 g/mol. Its IUPAC name is 4,6-dichloro-8-ethyl-8H-[1,3]thiazolo[4,5-c]azepine.

Molecular Properties

Compound Name4,6-dichloro-8-ethyl-8H-[1,3]thiazolo[4,5-c]azepine
PubChem CID123945882
Molecular FormulaC9H8Cl2N2S
Molecular Weight247.15 g/mol
Exact Mass245.98
IUPAC Name4,6-dichloro-8-ethyl-8H-[1,3]thiazolo[4,5-c]azepine
SMILESCCC1C=C(Cl)N=C(Cl)c2ncsc21
InChIInChI=1S/C9H8Cl2N2S/c1-2-5-3-6(10)13-9(11)7-8(5)14-4-12-7/h3-5H,2H2,1H3
InChIKeyMJSHMTWZNSTNRK-UHFFFAOYSA-N
XLogP3.72
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.15
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4,6-dichloro-8-ethyl-8H-[1,3]thiazolo[4,5-c]azepine 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 4,6-dichloro-8-ethyl-8H-[1,3]thiazolo[4,5-c]azepine?
The IUPAC name of 4,6-dichloro-8-ethyl-8H-[1,3]thiazolo[4,5-c]azepine (CID 123945882) is 4,6-dichloro-8-ethyl-8H-[1,3]thiazolo[4,5-c]azepine.
What is the SMILES notation for 4,6-dichloro-8-ethyl-8H-[1,3]thiazolo[4,5-c]azepine?
The canonical SMILES for 4,6-dichloro-8-ethyl-8H-[1,3]thiazolo[4,5-c]azepine is CCC1C=C(Cl)N=C(Cl)c2ncsc21.
What is the InChIKey of 4,6-dichloro-8-ethyl-8H-[1,3]thiazolo[4,5-c]azepine?
The InChIKey is MJSHMTWZNSTNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N2S/c1-2-5-3-6(10)13-9(11)7-8(5)14-4-12-7/h3-5H,2H2,1H3.
What are the key properties of 4,6-dichloro-8-ethyl-8H-[1,3]thiazolo[4,5-c]azepine?
4,6-dichloro-8-ethyl-8H-[1,3]thiazolo[4,5-c]azepine has a molecular weight of 247.15 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-8-ethyl-8H-[1,3]thiazolo[4,5-c]azepine is sourced from PubChem (CID 123945882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).