4-[4-(4-cyano-2,6-dimethylphenyl)-2,1,3-benzothiadiazol-7-yl]-3,5-dimethylbenzonitrile

C24H18N4S — CID 170898747

IUPAC4-[4-(4-cyano-2,6-dimethylphenyl)-2,1,3-benzothiadiazol-7-yl]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1-c1ccc(-c2c(C)cc(C#N)cc2C)c2nsnc12
InChIInChI=1S/C24H18N4S/c1-13-7-17(11-25)8-14(2)21(13)19-5-6-20(24-23(19)27-29-28-24)22-15(3)9-18(12-26)10-16(22)4/h5-10H,1-4H3
InChIKeyVVQPISYKAZWBHL-UHFFFAOYSA-N
MW394.50 g/mol
LogP6.00
Rot. Bonds2

About 4-[4-(4-cyano-2,6-dimethylphenyl)-2,1,3-benzothiadiazol-7-yl]-3,5-dimethylbenzonitrile

4-[4-(4-cyano-2,6-dimethylphenyl)-2,1,3-benzothiadiazol-7-yl]-3,5-dimethylbenzonitrile (PubChem CID 170898747) has the molecular formula C24H18N4S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-[4-(4-cyano-2,6-dimethylphenyl)-2,1,3-benzothiadiazol-7-yl]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[4-(4-cyano-2,6-dimethylphenyl)-2,1,3-benzothiadiazol-7-yl]-3,5-dimethylbenzonitrile
PubChem CID170898747
Molecular FormulaC24H18N4S
Molecular Weight394.50 g/mol
Exact Mass394.13
IUPAC Name4-[4-(4-cyano-2,6-dimethylphenyl)-2,1,3-benzothiadiazol-7-yl]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1-c1ccc(-c2c(C)cc(C#N)cc2C)c2nsnc12
InChIInChI=1S/C24H18N4S/c1-13-7-17(11-25)8-14(2)21(13)19-5-6-20(24-23(19)27-29-28-24)22-15(3)9-18(12-26)10-16(22)4/h5-10H,1-4H3
InChIKeyVVQPISYKAZWBHL-UHFFFAOYSA-N
XLogP6.00
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole
CID 148532013
4-(3,5-dimethylphenyl)-3,5-dimethylbenzonitrile
CID 90908719
4-(4-cyano-2,6-dimethylphenyl)-1,3-dihydroisoindole-2-carbonitrile
CID 130430470
4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 58610797
4-(4,5-dimethylthiophen-2-yl)-7-methyl-2,1,3-benzothiadiazole
CID 164763911
4,7-dimethyl-2,1,3-benzothiadiazole;ethane
CID 144533548
4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 91614717
3-amino-4-methyl-2,1-benzothiazole-6-carbonitrile
CID 21486269
3,5-dimethyl-4-[10,15,20-tris(4-cyano-2,6-dimethylphenyl)-21,24-dihydroporphyrin-5-yl]benzonitrile
CID 10771772
4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 164763916
7-methyl-1-benzothiophene-5-carbonitrile
CID 130050617
3,5-dimethyl-4-trimethylsilyloxybenzonitrile
CID 167714450

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyano-2,6-dimethylphenyl)-2,1,3-benzothiadiazol-7-yl]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[4-(4-cyano-2,6-dimethylphenyl)-2,1,3-benzothiadiazol-7-yl]-3,5-dimethylbenzonitrile (CID 170898747) is 4-[4-(4-cyano-2,6-dimethylphenyl)-2,1,3-benzothiadiazol-7-yl]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[4-(4-cyano-2,6-dimethylphenyl)-2,1,3-benzothiadiazol-7-yl]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[4-(4-cyano-2,6-dimethylphenyl)-2,1,3-benzothiadiazol-7-yl]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1-c1ccc(-c2c(C)cc(C#N)cc2C)c2nsnc12.
What is the InChIKey of 4-[4-(4-cyano-2,6-dimethylphenyl)-2,1,3-benzothiadiazol-7-yl]-3,5-dimethylbenzonitrile?
The InChIKey is VVQPISYKAZWBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4S/c1-13-7-17(11-25)8-14(2)21(13)19-5-6-20(24-23(19)27-29-28-24)22-15(3)9-18(12-26)10-16(22)4/h5-10H,1-4H3.
What are the key properties of 4-[4-(4-cyano-2,6-dimethylphenyl)-2,1,3-benzothiadiazol-7-yl]-3,5-dimethylbenzonitrile?
4-[4-(4-cyano-2,6-dimethylphenyl)-2,1,3-benzothiadiazol-7-yl]-3,5-dimethylbenzonitrile has a molecular weight of 394.50 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyano-2,6-dimethylphenyl)-2,1,3-benzothiadiazol-7-yl]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 170898747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).