2-[3-(1,2,3-benzothiadiazol-4-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-8-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-7-yl]-1,3-benzoxazole

C58H34N10OS — CID 141338342

IUPAC2-[3-(1,2,3-benzothiadiazol-4-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-8-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-7-yl]-1,3-benzoxazole
SMILESc1c[nH]c(-c2c(-c3nc4ccccc4o3)c(-c3[nH]cc4ccccc34)c(-c3cc4ccccc4[nH]3)c3c(-c4n[nH]c5ccccc45)c(-c4cccc5snnc45)nc(-c4ccc5ccccc5n4)c23)c1
InChIInChI=1S/C58H34N10OS/c1-4-16-34-33(15-1)30-60-54(34)50-47(43-29-32-14-3-7-20-38(32)62-43)48-49(46(41-23-12-28-59-41)51(50)58-63-40-22-9-10-24-44(40)69-58)57(42-27-26-31-13-2-6-19-37(31)61-42)64-55(36-18-11-25-45-53(36)67-68-70-45)52(48)56-35-17-5-8-21-39(35)65-66-56/h1-30,59-60,62H,(H,65,66)
InChIKeyIVTSLPXIHSAAPS-UHFFFAOYSA-N
MW919.05 g/mol
LogP14.76
Rot. Bonds7

About 2-[3-(1,2,3-benzothiadiazol-4-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-8-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-7-yl]-1,3-benzoxazole

2-[3-(1,2,3-benzothiadiazol-4-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-8-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-7-yl]-1,3-benzoxazole (PubChem CID 141338342) has the molecular formula C58H34N10OS and a molecular weight of 919.05 g/mol. Its IUPAC name is 2-[3-(1,2,3-benzothiadiazol-4-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-8-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-7-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1,2,3-benzothiadiazol-4-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-8-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-7-yl]-1,3-benzoxazole
PubChem CID141338342
Molecular FormulaC58H34N10OS
Molecular Weight919.05 g/mol
Exact Mass918.26
IUPAC Name2-[3-(1,2,3-benzothiadiazol-4-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-8-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-7-yl]-1,3-benzoxazole
SMILESc1c[nH]c(-c2c(-c3nc4ccccc4o3)c(-c3[nH]cc4ccccc34)c(-c3cc4ccccc4[nH]3)c3c(-c4n[nH]c5ccccc45)c(-c4cccc5snnc45)nc(-c4ccc5ccccc5n4)c23)c1
InChIInChI=1S/C58H34N10OS/c1-4-16-34-33(15-1)30-60-54(34)50-47(43-29-32-14-3-7-20-38(32)62-43)48-49(46(41-23-12-28-59-41)51(50)58-63-40-22-9-10-24-44(40)69-58)57(42-27-26-31-13-2-6-19-37(31)61-42)64-55(36-18-11-25-45-53(36)67-68-70-45)52(48)56-35-17-5-8-21-39(35)65-66-56/h1-30,59-60,62H,(H,65,66)
InChIKeyIVTSLPXIHSAAPS-UHFFFAOYSA-N
XLogP14.76
TPSA153.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.05
LogP ≤ 514.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[3-(1,2,3-benzothiadiazol-4-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-8-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-7-yl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1,3-benzothiazol-2-yl)-2-(2,3-dihydroindol-1-yl)-1-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-1H-inden-5-yl]-1,3-benzoxazole
CID 140995166
2-[3-(1,2,3-Benzothiadiazol-4-yl)-4-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-1-quinolin-2-ylisoquinolin-5-yl]-1,3-benzoxazole
CID 141091610
2-[6-(1H-benzotriazol-4-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-7-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-3-yl]-1,3-benzoxazole
CID 141098974
4-[4-(1,2-benzothiazol-3-yl)-5-(1,3-benzoxazol-2-yl)-3-(1H-indazol-3-yl)-2-quinolin-2-ylphenyl]isoindole-1,3-dione
CID 141193422
2-[5-(1,2-benzothiazol-3-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141195752
2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)-6-(2H-isoindol-1-yl)phenyl]-1,3-benzoxazole
CID 141209815
2-[5-(1H-benzimidazol-2-yl)-2-(1,2-benzothiazol-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)phenyl]-1,3-benzoxazole
CID 141220904
2-[6-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-7-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)quinolin-2-yl]-1,3-benzoxazole
CID 141279408
4-[5-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-6-(1,3-benzoxazol-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2,3-benzoxadiazole
CID 141325134
2-Pyrazolo[1,5-b]isoquinolin-2-yl-1,3-benzothiazole;2-pyrazolo[1,5-b]isoquinolin-2-yl-1,3-benzoxazole;2-quinolin-3-ylpyrazolo[1,5-b]isoquinoline;2-quinolin-7-ylpyrazolo[1,5-b]isoquinoline
CID 157977404
tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;3-tert-butyl-1H-indole;2-tert-butylnaphthalene;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyridin-2-one;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine
CID 158345000
2-Pyrazolo[1,5-a]quinolin-2-yl-1,3-benzothiazole;2-pyrazolo[1,5-a]quinolin-2-yl-1,3-benzoxazole;2-quinolin-3-ylpyrazolo[1,5-a]quinoline;2-quinolin-7-ylpyrazolo[1,5-a]quinoline
CID 159638714

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2,3-benzothiadiazol-4-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-8-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-7-yl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(1,2,3-benzothiadiazol-4-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-8-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-7-yl]-1,3-benzoxazole (CID 141338342) is 2-[3-(1,2,3-benzothiadiazol-4-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-8-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-7-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1,2,3-benzothiadiazol-4-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-8-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-7-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1,2,3-benzothiadiazol-4-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-8-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-7-yl]-1,3-benzoxazole is c1c[nH]c(-c2c(-c3nc4ccccc4o3)c(-c3[nH]cc4ccccc34)c(-c3cc4ccccc4[nH]3)c3c(-c4n[nH]c5ccccc45)c(-c4cccc5snnc45)nc(-c4ccc5ccccc5n4)c23)c1.
What is the InChIKey of 2-[3-(1,2,3-benzothiadiazol-4-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-8-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-7-yl]-1,3-benzoxazole?
The InChIKey is IVTSLPXIHSAAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N10OS/c1-4-16-34-33(15-1)30-60-54(34)50-47(43-29-32-14-3-7-20-38(32)62-43)48-49(46(41-23-12-28-59-41)51(50)58-63-40-22-9-10-24-44(40)69-58)57(42-27-26-31-13-2-6-19-37(31)61-42)64-55(36-18-11-25-45-53(36)67-68-70-45)52(48)56-35-17-5-8-21-39(35)65-66-56/h1-30,59-60,62H,(H,65,66).
What are the key properties of 2-[3-(1,2,3-benzothiadiazol-4-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-8-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-7-yl]-1,3-benzoxazole?
2-[3-(1,2,3-benzothiadiazol-4-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-8-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-7-yl]-1,3-benzoxazole has a molecular weight of 919.05 g/mol, XLogP of 14.76, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2,3-benzothiadiazol-4-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-8-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-7-yl]-1,3-benzoxazole is sourced from PubChem (CID 141338342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).