5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione

C58H36N6O4S — CID 118530599

IUPAC5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccc(-c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(N(c6ccccc6)c6ccccc6)cc4)C5=O)c4nsnc34)cc2C(=O)N1c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C58H36N6O4S/c65-55-49-31-21-37(35-51(49)57(67)63(55)45-27-23-43(24-28-45)61(39-13-5-1-6-14-39)40-15-7-2-8-16-40)47-33-34-48(54-53(47)59-69-60-54)38-22-32-50-52(36-38)58(68)64(56(50)66)46-29-25-44(26-30-46)62(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-36H
InChIKeyWRQZXJREYOCWET-UHFFFAOYSA-N
MW913.03 g/mol
LogP13.57
Rot. Bonds10

About 5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione

5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione (PubChem CID 118530599) has the molecular formula C58H36N6O4S and a molecular weight of 913.03 g/mol. Its IUPAC name is 5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione
PubChem CID118530599
Molecular FormulaC58H36N6O4S
Molecular Weight913.03 g/mol
Exact Mass912.25
IUPAC Name5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccc(-c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(N(c6ccccc6)c6ccccc6)cc4)C5=O)c4nsnc34)cc2C(=O)N1c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C58H36N6O4S/c65-55-49-31-21-37(35-51(49)57(67)63(55)45-27-23-43(24-28-45)61(39-13-5-1-6-14-39)40-15-7-2-8-16-40)47-33-34-48(54-53(47)59-69-60-54)38-22-32-50-52(36-38)58(68)64(56(50)66)46-29-25-44(26-30-46)62(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-36H
InChIKeyWRQZXJREYOCWET-UHFFFAOYSA-N
XLogP13.57
TPSA107.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.03
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione (CID 118530599) is 5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione is O=C1c2ccc(-c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(N(c6ccccc6)c6ccccc6)cc4)C5=O)c4nsnc34)cc2C(=O)N1c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione?
The InChIKey is WRQZXJREYOCWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N6O4S/c65-55-49-31-21-37(35-51(49)57(67)63(55)45-27-23-43(24-28-45)61(39-13-5-1-6-14-39)40-15-7-2-8-16-40)47-33-34-48(54-53(47)59-69-60-54)38-22-32-50-52(36-38)58(68)64(56(50)66)46-29-25-44(26-30-46)62(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-36H.
What are the key properties of 5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione?
5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione has a molecular weight of 913.03 g/mol, XLogP of 13.57, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 118530599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).