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

C24H17N5S — CID 175476785

IUPAC2-[[4-[4-(2,3-dimethylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
SMILESCc1cccc(Nc2ccc(-c3ccc(C=C(C#N)C#N)c4nsnc34)cc2)c1C
InChIInChI=1S/C24H17N5S/c1-15-4-3-5-22(16(15)2)27-20-9-6-18(7-10-20)21-11-8-19(12-17(13-25)14-26)23-24(21)29-30-28-23/h3-12,27H,1-2H3
InChIKeyPIYUTNAHVLTAEI-UHFFFAOYSA-N
MW407.50 g/mol
LogP6.15
Rot. Bonds4

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

2-[[4-[4-(2,3-dimethylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile (PubChem CID 175476785) has the molecular formula C24H17N5S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[[4-[4-(2,3-dimethylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[4-(2,3-dimethylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
PubChem CID175476785
Molecular FormulaC24H17N5S
Molecular Weight407.50 g/mol
Exact Mass407.12
IUPAC Name2-[[4-[4-(2,3-dimethylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
SMILESCc1cccc(Nc2ccc(-c3ccc(C=C(C#N)C#N)c4nsnc34)cc2)c1C
InChIInChI=1S/C24H17N5S/c1-15-4-3-5-22(16(15)2)27-20-9-6-18(7-10-20)21-11-8-19(12-17(13-25)14-26)23-24(21)29-30-28-23/h3-12,27H,1-2H3
InChIKeyPIYUTNAHVLTAEI-UHFFFAOYSA-N
XLogP6.15
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.50
LogP ≤ 56.15
H-Bond Donors ≤ 51
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-(2,3-dimethylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[4-(2,3-dimethylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile (CID 175476785) is 2-[[4-[4-(2,3-dimethylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[4-(2,3-dimethylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[4-(2,3-dimethylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile is Cc1cccc(Nc2ccc(-c3ccc(C=C(C#N)C#N)c4nsnc34)cc2)c1C.
What is the InChIKey of 2-[[4-[4-(2,3-dimethylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?
The InChIKey is PIYUTNAHVLTAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5S/c1-15-4-3-5-22(16(15)2)27-20-9-6-18(7-10-20)21-11-8-19(12-17(13-25)14-26)23-24(21)29-30-28-23/h3-12,27H,1-2H3.
What are the key properties of 2-[[4-[4-(2,3-dimethylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?
2-[[4-[4-(2,3-dimethylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile has a molecular weight of 407.50 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2,3-dimethylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile is sourced from PubChem (CID 175476785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).