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

C29H20N6S — CID 164765035

IUPAC2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]propanedinitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N=C(C#N)C#N)c4nsnc34)cc2)cc1
InChIInChI=1S/C29H20N6S/c1-19-3-9-23(10-4-19)35(24-11-5-20(2)6-12-24)25-13-7-21(8-14-25)26-15-16-27(32-22(17-30)18-31)29-28(26)33-36-34-29/h3-16H,1-2H3
InChIKeyMQSMPYMVFVZLNM-UHFFFAOYSA-N
MW484.59 g/mol
LogP7.56
Rot. Bonds5

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

2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]propanedinitrile (PubChem CID 164765035) has the molecular formula C29H20N6S and a molecular weight of 484.59 g/mol. Its IUPAC name is 2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]propanedinitrile.

Molecular Properties

Compound Name2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]propanedinitrile
PubChem CID164765035
Molecular FormulaC29H20N6S
Molecular Weight484.59 g/mol
Exact Mass484.15
IUPAC Name2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]propanedinitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N=C(C#N)C#N)c4nsnc34)cc2)cc1
InChIInChI=1S/C29H20N6S/c1-19-3-9-23(10-4-19)35(24-11-5-20(2)6-12-24)25-13-7-21(8-14-25)26-15-16-27(32-22(17-30)18-31)29-28(26)33-36-34-29/h3-16H,1-2H3
InChIKeyMQSMPYMVFVZLNM-UHFFFAOYSA-N
XLogP7.56
TPSA88.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
CID 89388657
4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
CID 122234035
1,4-dimethyl-5-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile
CID 165014780
3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
CID 165035885
ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline
CID 178112718
2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
CID 132849872
4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 123446460
N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline
CID 177492463
1-isocyano-N-[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]methanimidoyl cyanide
CID 164759236
[(Z)-1-cyano-2-[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl] formate
CID 89433031
5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole
CID 166512382
N,N-diphenyl-4-(7-phenyl-2,1,3-benzothiadiazol-4-yl)aniline;N,N-diphenyl-4-(4-thiophen-2-yl-2,1,3-benzothiadiazol-7-yl)aniline
CID 158787180

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]propanedinitrile?
The IUPAC name of 2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]propanedinitrile (CID 164765035) is 2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]propanedinitrile.
What is the SMILES notation for 2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]propanedinitrile?
The canonical SMILES for 2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]propanedinitrile is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N=C(C#N)C#N)c4nsnc34)cc2)cc1.
What is the InChIKey of 2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]propanedinitrile?
The InChIKey is MQSMPYMVFVZLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N6S/c1-19-3-9-23(10-4-19)35(24-11-5-20(2)6-12-24)25-13-7-21(8-14-25)26-15-16-27(32-22(17-30)18-31)29-28(26)33-36-34-29/h3-16H,1-2H3.
What are the key properties of 2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]propanedinitrile?
2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]propanedinitrile has a molecular weight of 484.59 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]propanedinitrile is sourced from PubChem (CID 164765035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).