2-[[4-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile

C30H20FN5S — CID 89388612

IUPAC2-[[4-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(C=C(C#N)C#N)c4nsnc34)c(F)c2)cc1
InChIInChI=1S/C30H20FN5S/c1-19-3-8-23(9-4-19)36(24-10-5-20(2)6-11-24)25-12-14-26(28(31)16-25)27-13-7-22(15-21(17-32)18-33)29-30(27)35-37-34-29/h3-16H,1-2H3
InChIKeyMAQVDZPPHMUVPU-UHFFFAOYSA-N
MW501.59 g/mol
LogP8.01
Rot. Bonds5

About 2-[[4-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile

2-[[4-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile (PubChem CID 89388612) has the molecular formula C30H20FN5S and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-[[4-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
PubChem CID89388612
Molecular FormulaC30H20FN5S
Molecular Weight501.59 g/mol
Exact Mass501.14
IUPAC Name2-[[4-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(C=C(C#N)C#N)c4nsnc34)c(F)c2)cc1
InChIInChI=1S/C30H20FN5S/c1-19-3-8-23(9-4-19)36(24-10-5-20(2)6-11-24)25-12-14-26(28(31)16-25)27-13-7-22(15-21(17-32)18-33)29-30(27)35-37-34-29/h3-16H,1-2H3
InChIKeyMAQVDZPPHMUVPU-UHFFFAOYSA-N
XLogP8.01
TPSA76.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 58.01
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-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile (CID 89388612) is 2-[[4-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(C=C(C#N)C#N)c4nsnc34)c(F)c2)cc1.
What is the InChIKey of 2-[[4-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?
The InChIKey is MAQVDZPPHMUVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20FN5S/c1-19-3-8-23(9-4-19)36(24-10-5-20(2)6-11-24)25-12-14-26(28(31)16-25)27-13-7-22(15-21(17-32)18-33)29-30(27)35-37-34-29/h3-16H,1-2H3.
What are the key properties of 2-[[4-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?
2-[[4-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile has a molecular weight of 501.59 g/mol, XLogP of 8.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile is sourced from PubChem (CID 89388612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).