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

C50H28N6O2S2 — CID 141325134

IUPAC4-[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
SMILESc1ccc2[nH]c(-c3c(-c4cc5ccccc5s4)c(-c4cccc5onnc45)c(-c4nc5ccccc5o4)c(-c4nc5ccccc5s4)c3-c3[nH]cc4ccccc34)cc2c1
InChIInChI=1S/C50H28N6O2S2/c1-4-15-30-29(14-1)26-51-48(30)44-42(35-24-27-12-2-5-17-32(27)52-35)43(40-25-28-13-3-9-22-38(28)59-40)41(31-16-11-21-37-47(31)55-56-58-37)45(49-53-33-18-6-8-20-36(33)57-49)46(44)50-54-34-19-7-10-23-39(34)60-50/h1-26,51-52H
InChIKeyPONJDWPJOJCMKB-UHFFFAOYSA-N
MW808.95 g/mol
LogP14.15
Rot. Bonds6

About 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

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 (PubChem CID 141325134) has the molecular formula C50H28N6O2S2 and a molecular weight of 808.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID141325134
Molecular FormulaC50H28N6O2S2
Molecular Weight808.95 g/mol
Exact Mass808.17
IUPAC Name4-[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
SMILESc1ccc2[nH]c(-c3c(-c4cc5ccccc5s4)c(-c4cccc5onnc45)c(-c4nc5ccccc5o4)c(-c4nc5ccccc5s4)c3-c3[nH]cc4ccccc34)cc2c1
InChIInChI=1S/C50H28N6O2S2/c1-4-15-30-29(14-1)26-51-48(30)44-42(35-24-27-12-2-5-17-32(27)52-35)43(40-25-28-13-3-9-22-38(28)59-40)41(31-16-11-21-37-47(31)55-56-58-37)45(49-53-33-18-6-8-20-36(33)57-49)46(44)50-54-34-19-7-10-23-39(34)60-50/h1-26,51-52H
InChIKeyPONJDWPJOJCMKB-UHFFFAOYSA-N
XLogP14.15
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.95
LogP ≤ 514.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-[2-[3-(9H-carbazol-1-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 89561360
2-[2-(1,3-benzothiazol-2-yl)-3-(1H-indol-2-yl)phenyl]-1,3-benzoxazole
CID 140970085
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-[6-(1-benzothiophen-2-yl)-7-dibenzothiophen-1-yl-5-(furan-2-yl)-8-(1H-indol-2-yl)-3,4-diphenyl-9H-carbazol-2-yl]-1,3-benzoxazole
CID 140998492
2-[3-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-2-yl]-1,3-benzoxazole
CID 141011839
2-[2-(1-Benzofuran-2-yl)-4-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole
CID 141026433
2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
CID 141060249
2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole
CID 141072641
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-[5-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-3-(2,3-dihydroindol-1-yl)-4-(1H-indol-2-yl)-1-(1,3-thiazol-2-yl)indazol-6-yl]-1,3-benzoxazole
CID 141140039
4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-6-(1,3-benzothiazol-2-yl)-5-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole
CID 141147143
6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-7-(1H-pyrrol-2-yl)-1,3-benzoxazole
CID 141151183

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2[nH]c(-c3c(-c4cc5ccccc5s4)c(-c4cccc5onnc45)c(-c4nc5ccccc5o4)c(-c4nc5ccccc5s4)c3-c3[nH]cc4ccccc34)cc2c1.
What is the InChIKey of 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?
The InChIKey is PONJDWPJOJCMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N6O2S2/c1-4-15-30-29(14-1)26-51-48(30)44-42(35-24-27-12-2-5-17-32(27)52-35)43(40-25-28-13-3-9-22-38(28)59-40)41(31-16-11-21-37-47(31)55-56-58-37)45(49-53-33-18-6-8-20-36(33)57-49)46(44)50-54-34-19-7-10-23-39(34)60-50/h1-26,51-52H.
What are the key properties of 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?
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 has a molecular weight of 808.95 g/mol, XLogP of 14.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141325134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).