(2-cyano-1,3-benzothiazol-6-yl) 3-(pyridin-2-yldisulfanyl)propyl carbonate

C17H13N3O3S3 — CID 86726260

IUPAC(2-cyano-1,3-benzothiazol-6-yl) 3-(pyridin-2-yldisulfanyl)propyl carbonate
SMILESN#Cc1nc2ccc(OC(=O)OCCCSSc3ccccn3)cc2s1
InChIInChI=1S/C17H13N3O3S3/c18-11-16-20-13-6-5-12(10-14(13)25-16)23-17(21)22-8-3-9-24-26-15-4-1-2-7-19-15/h1-2,4-7,10H,3,8-9H2
InChIKeyAZQRGXKMAHVGIA-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.91
Rot. Bonds7

About (2-cyano-1,3-benzothiazol-6-yl) 3-(pyridin-2-yldisulfanyl)propyl carbonate

(2-cyano-1,3-benzothiazol-6-yl) 3-(pyridin-2-yldisulfanyl)propyl carbonate (PubChem CID 86726260) has the molecular formula C17H13N3O3S3 and a molecular weight of 403.51 g/mol. Its IUPAC name is (2-cyano-1,3-benzothiazol-6-yl) 3-(pyridin-2-yldisulfanyl)propyl carbonate.

Molecular Properties

Compound Name(2-cyano-1,3-benzothiazol-6-yl) 3-(pyridin-2-yldisulfanyl)propyl carbonate
PubChem CID86726260
Molecular FormulaC17H13N3O3S3
Molecular Weight403.51 g/mol
Exact Mass403.01
IUPAC Name(2-cyano-1,3-benzothiazol-6-yl) 3-(pyridin-2-yldisulfanyl)propyl carbonate
SMILESN#Cc1nc2ccc(OC(=O)OCCCSSc3ccccn3)cc2s1
InChIInChI=1S/C17H13N3O3S3/c18-11-16-20-13-6-5-12(10-14(13)25-16)23-17(21)22-8-3-9-24-26-15-4-1-2-7-19-15/h1-2,4-7,10H,3,8-9H2
InChIKeyAZQRGXKMAHVGIA-UHFFFAOYSA-N
XLogP4.91
TPSA85.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-cyano-1,3-benzothiazol-6-yl) 3-(pyridin-2-yldisulfanyl)propyl carbonate?
The IUPAC name of (2-cyano-1,3-benzothiazol-6-yl) 3-(pyridin-2-yldisulfanyl)propyl carbonate (CID 86726260) is (2-cyano-1,3-benzothiazol-6-yl) 3-(pyridin-2-yldisulfanyl)propyl carbonate.
What is the SMILES notation for (2-cyano-1,3-benzothiazol-6-yl) 3-(pyridin-2-yldisulfanyl)propyl carbonate?
The canonical SMILES for (2-cyano-1,3-benzothiazol-6-yl) 3-(pyridin-2-yldisulfanyl)propyl carbonate is N#Cc1nc2ccc(OC(=O)OCCCSSc3ccccn3)cc2s1.
What is the InChIKey of (2-cyano-1,3-benzothiazol-6-yl) 3-(pyridin-2-yldisulfanyl)propyl carbonate?
The InChIKey is AZQRGXKMAHVGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S3/c18-11-16-20-13-6-5-12(10-14(13)25-16)23-17(21)22-8-3-9-24-26-15-4-1-2-7-19-15/h1-2,4-7,10H,3,8-9H2.
What are the key properties of (2-cyano-1,3-benzothiazol-6-yl) 3-(pyridin-2-yldisulfanyl)propyl carbonate?
(2-cyano-1,3-benzothiazol-6-yl) 3-(pyridin-2-yldisulfanyl)propyl carbonate has a molecular weight of 403.51 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-1,3-benzothiazol-6-yl) 3-(pyridin-2-yldisulfanyl)propyl carbonate is sourced from PubChem (CID 86726260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).