4-[4-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline

C22H22N4S — CID 66775968

IUPAC4-[4-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ccc(-c3ccc(N(C)C)cc3)c3nsnc23)cc1
InChIInChI=1S/C22H22N4S/c1-25(2)17-9-5-15(6-10-17)19-13-14-20(22-21(19)23-27-24-22)16-7-11-18(12-8-16)26(3)4/h5-14H,1-4H3
InChIKeyLGKRZHWHAZTRAJ-UHFFFAOYSA-N
MW374.51 g/mol
LogP5.16
Rot. Bonds4

About 4-[4-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline

4-[4-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline (PubChem CID 66775968) has the molecular formula C22H22N4S and a molecular weight of 374.51 g/mol. Its IUPAC name is 4-[4-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline
PubChem CID66775968
Molecular FormulaC22H22N4S
Molecular Weight374.51 g/mol
Exact Mass374.16
IUPAC Name4-[4-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ccc(-c3ccc(N(C)C)cc3)c3nsnc23)cc1
InChIInChI=1S/C22H22N4S/c1-25(2)17-9-5-15(6-10-17)19-13-14-20(22-21(19)23-27-24-22)16-7-11-18(12-8-16)26(3)4/h5-14H,1-4H3
InChIKeyLGKRZHWHAZTRAJ-UHFFFAOYSA-N
XLogP5.16
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[4-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline (CID 66775968) is 4-[4-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2ccc(-c3ccc(N(C)C)cc3)c3nsnc23)cc1.
What is the InChIKey of 4-[4-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline?
The InChIKey is LGKRZHWHAZTRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4S/c1-25(2)17-9-5-15(6-10-17)19-13-14-20(22-21(19)23-27-24-22)16-7-11-18(12-8-16)26(3)4/h5-14H,1-4H3.
What are the key properties of 4-[4-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline?
4-[4-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline has a molecular weight of 374.51 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline is sourced from PubChem (CID 66775968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).