SCS-C002300

Dithiodibenzothiazole

Pathway: Alkaloids Superclass: Anthranilic acid alkaloids Class: Phenazine alkaloids

Chemical Structure

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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

ZSUH36 (Mangrove endophytic fungus)

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus ZSUH36 Species NA

Zhanjiang

Chinese Journal of Applied Chemistry,2009,26(1),7-10.

Drug-likeness (Lipinski Ro5)

Molecular Weight

332.5 Da

Threshold ≤ 500

ALogP

5.71

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C14H8N2S4

Molecular Weight:

332.5000 Da

SMILES:

c1ccc2sc(SSc3nc4ccccc4s3)nc2c1

InChIKey:

                        AFZSMODLJJCVPP-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H

Calculated Properties

ALogP:

5.705 lipophilicity

TPSA:

25.78 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (4 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002300

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

Phenazine alkaloids

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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