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

C30H21N5S — CID 89388657

IUPAC2-[[4-[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)cc2)cc1
InChIInChI=1S/C30H21N5S/c1-20-3-10-25(11-4-20)35(26-12-5-21(2)6-13-26)27-14-7-23(8-15-27)28-16-9-24(17-22(18-31)19-32)29-30(28)34-36-33-29/h3-17H,1-2H3
InChIKeyMETIWNNPHPBEHP-UHFFFAOYSA-N
MW483.60 g/mol
LogP7.88
Rot. Bonds5

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

2-[[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile (PubChem CID 89388657) has the molecular formula C30H21N5S and a molecular weight of 483.60 g/mol. Its IUPAC name is 2-[[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
PubChem CID89388657
Molecular FormulaC30H21N5S
Molecular Weight483.60 g/mol
Exact Mass483.15
IUPAC Name2-[[4-[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)cc2)cc1
InChIInChI=1S/C30H21N5S/c1-20-3-10-25(11-4-20)35(26-12-5-21(2)6-13-26)27-14-7-23(8-15-27)28-16-9-24(17-22(18-31)19-32)29-30(28)34-36-33-29/h3-17H,1-2H3
InChIKeyMETIWNNPHPBEHP-UHFFFAOYSA-N
XLogP7.88
TPSA76.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 57.88
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
CID 132849872
2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]propanedinitrile
CID 164765035
4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
CID 122234035
2-[[4-[4-(2,3-dimethylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
CID 175476785
2-[[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
CID 122364487
4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 123446460
2-[[4-[22-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
CID 134410494
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
[(Z)-1-cyano-2-[5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl] formate
CID 89433031
2-[[4-[5-[20-[5-[7-(2,2-dicyanoethenyl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-13,13,26-tris(4-methylphenyl)-26-phenyl-6,19-dithiaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5(9),7,10,14,17(25),18(22),20,23-undecaen-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
CID 134408315
ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline
CID 178112718
N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline
CID 177492463

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile (CID 89388657) is 2-[[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[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)cc2)cc1.
What is the InChIKey of 2-[[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?
The InChIKey is METIWNNPHPBEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N5S/c1-20-3-10-25(11-4-20)35(26-12-5-21(2)6-13-26)27-14-7-23(8-15-27)28-16-9-24(17-22(18-31)19-32)29-30(28)34-36-33-29/h3-17H,1-2H3.
What are the key properties of 2-[[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?
2-[[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile has a molecular weight of 483.60 g/mol, XLogP of 7.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile is sourced from PubChem (CID 89388657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).