3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione

C35H30N4O2S — CID 165035885

IUPAC3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(/N=C4\C(=O)C(=O)C5CCCCC45)c4nsnc34)cc2)cc1
InChIInChI=1S/C35H30N4O2S/c1-21-7-13-24(14-8-21)39(25-15-9-22(2)10-16-25)26-17-11-23(12-18-26)27-19-20-30(33-31(27)37-42-38-33)36-32-28-5-3-4-6-29(28)34(40)35(32)41/h7-20,28-29H,3-6H2,1-2H3/b36-32-
InChIKeyUNIWJTIYPRCIJH-HIELXXDYSA-N
MW570.72 g/mol
LogP8.48
Rot. Bonds5

About 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione

3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (PubChem CID 165035885) has the molecular formula C35H30N4O2S and a molecular weight of 570.72 g/mol. Its IUPAC name is 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione.

Molecular Properties

Compound Name3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
PubChem CID165035885
Molecular FormulaC35H30N4O2S
Molecular Weight570.72 g/mol
Exact Mass570.21
IUPAC Name3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(/N=C4\C(=O)C(=O)C5CCCCC45)c4nsnc34)cc2)cc1
InChIInChI=1S/C35H30N4O2S/c1-21-7-13-24(14-8-21)39(25-15-9-22(2)10-16-25)26-17-11-23(12-18-26)27-19-20-30(33-31(27)37-42-38-33)36-32-28-5-3-4-6-29(28)34(40)35(32)41/h7-20,28-29H,3-6H2,1-2H3/b36-32-
InChIKeyUNIWJTIYPRCIJH-HIELXXDYSA-N
XLogP8.48
TPSA75.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
The IUPAC name of 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (CID 165035885) is 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione.
What is the SMILES notation for 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
The canonical SMILES for 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(/N=C4\C(=O)C(=O)C5CCCCC45)c4nsnc34)cc2)cc1.
What is the InChIKey of 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
The InChIKey is UNIWJTIYPRCIJH-HIELXXDYSA-N. The full InChI is InChI=1S/C35H30N4O2S/c1-21-7-13-24(14-8-21)39(25-15-9-22(2)10-16-25)26-17-11-23(12-18-26)27-19-20-30(33-31(27)37-42-38-33)36-32-28-5-3-4-6-29(28)34(40)35(32)41/h7-20,28-29H,3-6H2,1-2H3/b36-32-.
What are the key properties of 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione has a molecular weight of 570.72 g/mol, XLogP of 8.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione is sourced from PubChem (CID 165035885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).