2,6-difluoro-4-[7-[4-[4-(methylamino)-2,1,3-benzothiadiazol-7-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]benzonitrile

C26H14F2N6S2 — CID 153375876

IUPAC2,6-difluoro-4-[7-[4-[4-(methylamino)-2,1,3-benzothiadiazol-7-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]benzonitrile
SMILESCNc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C#N)c(F)c4)c4nsnc34)cc2)c2nsnc12
InChIInChI=1S/C26H14F2N6S2/c1-30-22-9-8-17(25-26(22)34-36-33-25)14-4-2-13(3-5-14)16-6-7-18(24-23(16)31-35-32-24)15-10-20(27)19(12-29)21(28)11-15/h2-11,30H,1H3
InChIKeyHAQMKAGWMJFHMV-UHFFFAOYSA-N
MW512.57 g/mol
LogP6.89
Rot. Bonds4

About 2,6-difluoro-4-[7-[4-[4-(methylamino)-2,1,3-benzothiadiazol-7-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]benzonitrile

2,6-difluoro-4-[7-[4-[4-(methylamino)-2,1,3-benzothiadiazol-7-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]benzonitrile (PubChem CID 153375876) has the molecular formula C26H14F2N6S2 and a molecular weight of 512.57 g/mol. Its IUPAC name is 2,6-difluoro-4-[7-[4-[4-(methylamino)-2,1,3-benzothiadiazol-7-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[7-[4-[4-(methylamino)-2,1,3-benzothiadiazol-7-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]benzonitrile
PubChem CID153375876
Molecular FormulaC26H14F2N6S2
Molecular Weight512.57 g/mol
Exact Mass512.07
IUPAC Name2,6-difluoro-4-[7-[4-[4-(methylamino)-2,1,3-benzothiadiazol-7-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]benzonitrile
SMILESCNc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C#N)c(F)c4)c4nsnc34)cc2)c2nsnc12
InChIInChI=1S/C26H14F2N6S2/c1-30-22-9-8-17(25-26(22)34-36-33-25)14-4-2-13(3-5-14)16-6-7-18(24-23(16)31-35-32-24)15-10-20(27)19(12-29)21(28)11-15/h2-11,30H,1H3
InChIKeyHAQMKAGWMJFHMV-UHFFFAOYSA-N
XLogP6.89
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[7-[4-[4-(methylamino)-2,1,3-benzothiadiazol-7-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[7-[4-[4-(methylamino)-2,1,3-benzothiadiazol-7-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]benzonitrile (CID 153375876) is 2,6-difluoro-4-[7-[4-[4-(methylamino)-2,1,3-benzothiadiazol-7-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[7-[4-[4-(methylamino)-2,1,3-benzothiadiazol-7-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[7-[4-[4-(methylamino)-2,1,3-benzothiadiazol-7-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]benzonitrile is CNc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C#N)c(F)c4)c4nsnc34)cc2)c2nsnc12.
What is the InChIKey of 2,6-difluoro-4-[7-[4-[4-(methylamino)-2,1,3-benzothiadiazol-7-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]benzonitrile?
The InChIKey is HAQMKAGWMJFHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F2N6S2/c1-30-22-9-8-17(25-26(22)34-36-33-25)14-4-2-13(3-5-14)16-6-7-18(24-23(16)31-35-32-24)15-10-20(27)19(12-29)21(28)11-15/h2-11,30H,1H3.
What are the key properties of 2,6-difluoro-4-[7-[4-[4-(methylamino)-2,1,3-benzothiadiazol-7-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]benzonitrile?
2,6-difluoro-4-[7-[4-[4-(methylamino)-2,1,3-benzothiadiazol-7-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]benzonitrile has a molecular weight of 512.57 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[7-[4-[4-(methylamino)-2,1,3-benzothiadiazol-7-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]benzonitrile is sourced from PubChem (CID 153375876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).