2-(3,4-diphenyl-1,3-thiazol-2-ylidene)propanedinitrile

C18H11N3S — CID 15697421

IUPAC2-(3,4-diphenyl-1,3-thiazol-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1SC=C(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C18H11N3S/c19-11-15(12-20)18-21(16-9-5-2-6-10-16)17(13-22-18)14-7-3-1-4-8-14/h1-10,13H
InChIKeyYJRHKPGWFLEJOZ-UHFFFAOYSA-N
MW301.37 g/mol
LogP4.50
Rot. Bonds2

About 2-(3,4-diphenyl-1,3-thiazol-2-ylidene)propanedinitrile

2-(3,4-diphenyl-1,3-thiazol-2-ylidene)propanedinitrile (PubChem CID 15697421) has the molecular formula C18H11N3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(3,4-diphenyl-1,3-thiazol-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3,4-diphenyl-1,3-thiazol-2-ylidene)propanedinitrile
PubChem CID15697421
Molecular FormulaC18H11N3S
Molecular Weight301.37 g/mol
Exact Mass301.07
IUPAC Name2-(3,4-diphenyl-1,3-thiazol-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1SC=C(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C18H11N3S/c19-11-15(12-20)18-21(16-9-5-2-6-10-16)17(13-22-18)14-7-3-1-4-8-14/h1-10,13H
InChIKeyYJRHKPGWFLEJOZ-UHFFFAOYSA-N
XLogP4.50
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,4-diphenyl-1,3-thiazol-2-ylidene)propanedinitrile?
The IUPAC name of 2-(3,4-diphenyl-1,3-thiazol-2-ylidene)propanedinitrile (CID 15697421) is 2-(3,4-diphenyl-1,3-thiazol-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(3,4-diphenyl-1,3-thiazol-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(3,4-diphenyl-1,3-thiazol-2-ylidene)propanedinitrile is N#CC(C#N)=C1SC=C(c2ccccc2)N1c1ccccc1.
What is the InChIKey of 2-(3,4-diphenyl-1,3-thiazol-2-ylidene)propanedinitrile?
The InChIKey is YJRHKPGWFLEJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3S/c19-11-15(12-20)18-21(16-9-5-2-6-10-16)17(13-22-18)14-7-3-1-4-8-14/h1-10,13H.
What are the key properties of 2-(3,4-diphenyl-1,3-thiazol-2-ylidene)propanedinitrile?
2-(3,4-diphenyl-1,3-thiazol-2-ylidene)propanedinitrile has a molecular weight of 301.37 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diphenyl-1,3-thiazol-2-ylidene)propanedinitrile is sourced from PubChem (CID 15697421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).