3-azido-[1]benzothiolo[2,3-f]thiazepine 1-oxide

C11H6N4OS2 — CID 140634016

IUPAC3-azido-[1]benzothiolo[2,3-f]thiazepine 1-oxide
SMILES[N-]=[N+]=NC1=NS(=O)c2c(sc3ccccc23)C=C1
InChIInChI=1S/C11H6N4OS2/c12-15-13-10-6-5-9-11(18(16)14-10)7-3-1-2-4-8(7)17-9/h1-6H
InChIKeyPREHGBFPSBVSGF-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.66
Rot. Bonds

About 3-azido-[1]benzothiolo[2,3-f]thiazepine 1-oxide

3-azido-[1]benzothiolo[2,3-f]thiazepine 1-oxide (PubChem CID 140634016) has the molecular formula C11H6N4OS2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 3-azido-[1]benzothiolo[2,3-f]thiazepine 1-oxide.

Molecular Properties

Compound Name3-azido-[1]benzothiolo[2,3-f]thiazepine 1-oxide
PubChem CID140634016
Molecular FormulaC11H6N4OS2
Molecular Weight274.33 g/mol
Exact Mass274.00
IUPAC Name3-azido-[1]benzothiolo[2,3-f]thiazepine 1-oxide
SMILES[N-]=[N+]=NC1=NS(=O)c2c(sc3ccccc23)C=C1
InChIInChI=1S/C11H6N4OS2/c12-15-13-10-6-5-9-11(18(16)14-10)7-3-1-2-4-8(7)17-9/h1-6H
InChIKeyPREHGBFPSBVSGF-UHFFFAOYSA-N
XLogP3.66
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-azido-[1]benzothiolo[2,3-f]thiazepine 1-oxide 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-azido-[1]benzothiolo[2,3-f]thiazepine 1-oxide?
The IUPAC name of 3-azido-[1]benzothiolo[2,3-f]thiazepine 1-oxide (CID 140634016) is 3-azido-[1]benzothiolo[2,3-f]thiazepine 1-oxide.
What is the SMILES notation for 3-azido-[1]benzothiolo[2,3-f]thiazepine 1-oxide?
The canonical SMILES for 3-azido-[1]benzothiolo[2,3-f]thiazepine 1-oxide is [N-]=[N+]=NC1=NS(=O)c2c(sc3ccccc23)C=C1.
What is the InChIKey of 3-azido-[1]benzothiolo[2,3-f]thiazepine 1-oxide?
The InChIKey is PREHGBFPSBVSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4OS2/c12-15-13-10-6-5-9-11(18(16)14-10)7-3-1-2-4-8(7)17-9/h1-6H.
What are the key properties of 3-azido-[1]benzothiolo[2,3-f]thiazepine 1-oxide?
3-azido-[1]benzothiolo[2,3-f]thiazepine 1-oxide has a molecular weight of 274.33 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-[1]benzothiolo[2,3-f]thiazepine 1-oxide is sourced from PubChem (CID 140634016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).