SCS-C001972

7-hydroxy-2H-benzo[b][1,4]thiazin-3(4H)-one

Pathway: Alkaloids

Chemical Structure

Structure of 7-hydroxy-2H-benzo[b][1,4]thiazin-3(4H)-one

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Hortaea werneckii SCSIO 41233 (Hortaea)

Original source name: Hortaea werneckii SCSIO41233

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Mycosphaerellales Family Teratosphaeriaceae Genus Hortaea Species Hortaea werneckii

Guangxi coast

DOI: 10.27806/d.cnki.gglyx.2025.000269 · CNKI Dissertation

Drug-likeness (Lipinski Ro5)

Molecular Weight

181.2 Da

Threshold ≤ 500

ALogP

1.44

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H7NO2S

Molecular Weight:

181.2100 Da

SMILES:

O=C1CSc2cc(O)ccc2N1

InChIKey:

                        GJRKJMSYGXBCNU-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H7NO2S/c10-5-1-2-6-7(3-5)12-4-8(11)9-6/h1-3,10H,4H2,(H,9,11)

Calculated Properties

ALogP:

1.436 lipophilicity

TPSA:

49.33 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.1250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001972

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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