4-[5,6-difluoro-4-(3-methylphenyl)-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline

C21H17F2N3S — CID 134841735

IUPAC4-[5,6-difluoro-4-(3-methylphenyl)-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline
SMILESCc1cccc(-c2c(F)c(F)c(-c3ccc(N(C)C)cc3)c3nsnc23)c1
InChIInChI=1S/C21H17F2N3S/c1-12-5-4-6-14(11-12)17-19(23)18(22)16(20-21(17)25-27-24-20)13-7-9-15(10-8-13)26(2)3/h4-11H,1-3H3
InChIKeyUCEGWMWLHMJLOL-UHFFFAOYSA-N
MW381.45 g/mol
LogP5.68
Rot. Bonds3

About 4-[5,6-difluoro-4-(3-methylphenyl)-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline

4-[5,6-difluoro-4-(3-methylphenyl)-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline (PubChem CID 134841735) has the molecular formula C21H17F2N3S and a molecular weight of 381.45 g/mol. Its IUPAC name is 4-[5,6-difluoro-4-(3-methylphenyl)-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5,6-difluoro-4-(3-methylphenyl)-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline
PubChem CID134841735
Molecular FormulaC21H17F2N3S
Molecular Weight381.45 g/mol
Exact Mass381.11
IUPAC Name4-[5,6-difluoro-4-(3-methylphenyl)-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline
SMILESCc1cccc(-c2c(F)c(F)c(-c3ccc(N(C)C)cc3)c3nsnc23)c1
InChIInChI=1S/C21H17F2N3S/c1-12-5-4-6-14(11-12)17-19(23)18(22)16(20-21(17)25-27-24-20)13-7-9-15(10-8-13)26(2)3/h4-11H,1-3H3
InChIKeyUCEGWMWLHMJLOL-UHFFFAOYSA-N
XLogP5.68
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5,6-difluoro-4-(3-methylphenyl)-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5,6-difluoro-4-(3-methylphenyl)-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline (CID 134841735) is 4-[5,6-difluoro-4-(3-methylphenyl)-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5,6-difluoro-4-(3-methylphenyl)-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5,6-difluoro-4-(3-methylphenyl)-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline is Cc1cccc(-c2c(F)c(F)c(-c3ccc(N(C)C)cc3)c3nsnc23)c1.
What is the InChIKey of 4-[5,6-difluoro-4-(3-methylphenyl)-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline?
The InChIKey is UCEGWMWLHMJLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3S/c1-12-5-4-6-14(11-12)17-19(23)18(22)16(20-21(17)25-27-24-20)13-7-9-15(10-8-13)26(2)3/h4-11H,1-3H3.
What are the key properties of 4-[5,6-difluoro-4-(3-methylphenyl)-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline?
4-[5,6-difluoro-4-(3-methylphenyl)-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline has a molecular weight of 381.45 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,6-difluoro-4-(3-methylphenyl)-2,1,3-benzothiadiazol-7-yl]-N,N-dimethylaniline is sourced from PubChem (CID 134841735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).