5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione

C35H22F2N4O2S — CID 164759228

IUPAC5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(/N=c4\c(=O)c(=O)c5c(F)cc(F)cc45)c4nsnc34)cc2)cc1
InChIInChI=1S/C35H22F2N4O2S/c1-19-3-9-23(10-4-19)41(24-11-5-20(2)6-12-24)25-13-7-21(8-14-25)26-15-16-29(33-31(26)39-44-40-33)38-32-27-17-22(36)18-28(37)30(27)34(42)35(32)43/h3-18H,1-2H3/b38-32-
InChIKeyBDAGCGYIHASESS-IFZQRFIDSA-N
MW600.65 g/mol
LogP7.70
Rot. Bonds5

About 5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione

5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione (PubChem CID 164759228) has the molecular formula C35H22F2N4O2S and a molecular weight of 600.65 g/mol. Its IUPAC name is 5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione.

Molecular Properties

Compound Name5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione
PubChem CID164759228
Molecular FormulaC35H22F2N4O2S
Molecular Weight600.65 g/mol
Exact Mass600.14
IUPAC Name5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(/N=c4\c(=O)c(=O)c5c(F)cc(F)cc45)c4nsnc34)cc2)cc1
InChIInChI=1S/C35H22F2N4O2S/c1-19-3-9-23(10-4-19)41(24-11-5-20(2)6-12-24)25-13-7-21(8-14-25)26-15-16-29(33-31(26)39-44-40-33)38-32-27-17-22(36)18-28(37)30(27)34(42)35(32)43/h3-18H,1-2H3/b38-32-
InChIKeyBDAGCGYIHASESS-IFZQRFIDSA-N
XLogP7.70
TPSA75.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.65
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione?
The IUPAC name of 5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione (CID 164759228) is 5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione.
What is the SMILES notation for 5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione?
The canonical SMILES for 5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(/N=c4\c(=O)c(=O)c5c(F)cc(F)cc45)c4nsnc34)cc2)cc1.
What is the InChIKey of 5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione?
The InChIKey is BDAGCGYIHASESS-IFZQRFIDSA-N. The full InChI is InChI=1S/C35H22F2N4O2S/c1-19-3-9-23(10-4-19)41(24-11-5-20(2)6-12-24)25-13-7-21(8-14-25)26-15-16-29(33-31(26)39-44-40-33)38-32-27-17-22(36)18-28(37)30(27)34(42)35(32)43/h3-18H,1-2H3/b38-32-.
What are the key properties of 5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione?
5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione has a molecular weight of 600.65 g/mol, XLogP of 7.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]indene-1,2-dione is sourced from PubChem (CID 164759228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).