2-[2-(dicyanomethyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]propanedinitrile

C14H4N6S2 — CID 146416558

IUPAC2-[2-(dicyanomethyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]propanedinitrile
SMILESN#CC(C#N)c1nc2cc3sc(C(C#N)C#N)nc3cc2s1
InChIInChI=1S/C14H4N6S2/c15-3-7(4-16)13-19-9-1-11-10(2-12(9)22-13)20-14(21-11)8(5-17)6-18/h1-2,7-8H
InChIKeyPOWDGBKRRGZVKC-UHFFFAOYSA-N
MW320.36 g/mol
LogP3.17
Rot. Bonds2

About 2-[2-(dicyanomethyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]propanedinitrile

2-[2-(dicyanomethyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]propanedinitrile (PubChem CID 146416558) has the molecular formula C14H4N6S2 and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-[2-(dicyanomethyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]propanedinitrile.

Molecular Properties

Compound Name2-[2-(dicyanomethyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]propanedinitrile
PubChem CID146416558
Molecular FormulaC14H4N6S2
Molecular Weight320.36 g/mol
Exact Mass319.99
IUPAC Name2-[2-(dicyanomethyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]propanedinitrile
SMILESN#CC(C#N)c1nc2cc3sc(C(C#N)C#N)nc3cc2s1
InChIInChI=1S/C14H4N6S2/c15-3-7(4-16)13-19-9-1-11-10(2-12(9)22-13)20-14(21-11)8(5-17)6-18/h1-2,7-8H
InChIKeyPOWDGBKRRGZVKC-UHFFFAOYSA-N
XLogP3.17
TPSA120.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dicyanomethyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]propanedinitrile?
The IUPAC name of 2-[2-(dicyanomethyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]propanedinitrile (CID 146416558) is 2-[2-(dicyanomethyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]propanedinitrile.
What is the SMILES notation for 2-[2-(dicyanomethyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]propanedinitrile?
The canonical SMILES for 2-[2-(dicyanomethyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]propanedinitrile is N#CC(C#N)c1nc2cc3sc(C(C#N)C#N)nc3cc2s1.
What is the InChIKey of 2-[2-(dicyanomethyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]propanedinitrile?
The InChIKey is POWDGBKRRGZVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4N6S2/c15-3-7(4-16)13-19-9-1-11-10(2-12(9)22-13)20-14(21-11)8(5-17)6-18/h1-2,7-8H.
What are the key properties of 2-[2-(dicyanomethyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]propanedinitrile?
2-[2-(dicyanomethyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]propanedinitrile has a molecular weight of 320.36 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dicyanomethyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]propanedinitrile is sourced from PubChem (CID 146416558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).