2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]propanedinitrile

C11H8N4S — CID 3459572

IUPAC2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]propanedinitrile
SMILESCc1nc2scc(C)n2c1C=C(C#N)C#N
InChIInChI=1S/C11H8N4S/c1-7-6-16-11-14-8(2)10(15(7)11)3-9(4-12)5-13/h3,6H,1-2H3
InChIKeyWTPPAVZAESUIRK-UHFFFAOYSA-N
MW228.28 g/mol
LogP2.44
Rot. Bonds1

About 2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]propanedinitrile

2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]propanedinitrile (PubChem CID 3459572) has the molecular formula C11H8N4S and a molecular weight of 228.28 g/mol. Its IUPAC name is 2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]propanedinitrile
PubChem CID3459572
Molecular FormulaC11H8N4S
Molecular Weight228.28 g/mol
Exact Mass228.05
IUPAC Name2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]propanedinitrile
SMILESCc1nc2scc(C)n2c1C=C(C#N)C#N
InChIInChI=1S/C11H8N4S/c1-7-6-16-11-14-8(2)10(15(7)11)3-9(4-12)5-13/h3,6H,1-2H3
InChIKeyWTPPAVZAESUIRK-UHFFFAOYSA-N
XLogP2.44
TPSA64.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]propanedinitrile (CID 3459572) is 2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]propanedinitrile is Cc1nc2scc(C)n2c1C=C(C#N)C#N.
What is the InChIKey of 2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]propanedinitrile?
The InChIKey is WTPPAVZAESUIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4S/c1-7-6-16-11-14-8(2)10(15(7)11)3-9(4-12)5-13/h3,6H,1-2H3.
What are the key properties of 2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]propanedinitrile?
2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]propanedinitrile has a molecular weight of 228.28 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]propanedinitrile is sourced from PubChem (CID 3459572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).