2-[[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile

C28H17N5S — CID 89388616

IUPAC2-[[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nsnc12
InChIInChI=1S/C28H17N5S/c29-18-20(19-30)17-22-13-16-26(28-27(22)31-34-32-28)21-11-14-25(15-12-21)33(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-17H
InChIKeyFWTUEQONZCDFRW-UHFFFAOYSA-N
MW455.55 g/mol
LogP7.26
Rot. Bonds5

About 2-[[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile

2-[[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile (PubChem CID 89388616) has the molecular formula C28H17N5S and a molecular weight of 455.55 g/mol. Its IUPAC name is 2-[[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
PubChem CID89388616
Molecular FormulaC28H17N5S
Molecular Weight455.55 g/mol
Exact Mass455.12
IUPAC Name2-[[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nsnc12
InChIInChI=1S/C28H17N5S/c29-18-20(19-30)17-22-13-16-26(28-27(22)31-34-32-28)21-11-14-25(15-12-21)33(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-17H
InChIKeyFWTUEQONZCDFRW-UHFFFAOYSA-N
XLogP7.26
TPSA76.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile (CID 89388616) is 2-[[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nsnc12.
What is the InChIKey of 2-[[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?
The InChIKey is FWTUEQONZCDFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N5S/c29-18-20(19-30)17-22-13-16-26(28-27(22)31-34-32-28)21-11-14-25(15-12-21)33(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-17H.
What are the key properties of 2-[[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?
2-[[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile has a molecular weight of 455.55 g/mol, XLogP of 7.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile is sourced from PubChem (CID 89388616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).