2-[[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]propanedinitrile

C32H19N5S2 — CID 118713188

IUPAC2-[[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)s1
InChIInChI=1S/C32H19N5S2/c33-20-22(21-34)19-27-15-18-30(38-27)29-17-16-28(31-32(29)36-39-35-31)23-11-13-26(14-12-23)37(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-19H
InChIKeyVJBVSNNVLPJSLD-UHFFFAOYSA-N
MW537.67 g/mol
LogP8.99
Rot. Bonds6

About 2-[[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 118713188) has the molecular formula C32H19N5S2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 2-[[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID118713188
Molecular FormulaC32H19N5S2
Molecular Weight537.67 g/mol
Exact Mass537.11
IUPAC Name2-[[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)s1
InChIInChI=1S/C32H19N5S2/c33-20-22(21-34)19-27-15-18-30(38-27)29-17-16-28(31-32(29)36-39-35-31)23-11-13-26(14-12-23)37(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-19H
InChIKeyVJBVSNNVLPJSLD-UHFFFAOYSA-N
XLogP8.99
TPSA76.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 118713188) is 2-[[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)s1.
What is the InChIKey of 2-[[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is VJBVSNNVLPJSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19N5S2/c33-20-22(21-34)19-27-15-18-30(38-27)29-17-16-28(31-32(29)36-39-35-31)23-11-13-26(14-12-23)37(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-19H.
What are the key properties of 2-[[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 537.67 g/mol, XLogP of 8.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 118713188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).