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

C42H22N8OS2 — CID 141091610

IUPAC2-[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
SMILESc1ccc2nc(-c3nc(-c4cccc5snnc45)c(-c4nc5ccccc5s4)c4c(-c5nc6ccccc6o5)c(-c5cnccn5)ccc34)ccc2c1
InChIInChI=1S/C42H22N8OS2/c1-2-10-27-23(8-1)16-19-30(45-27)38-25-18-17-24(31-22-43-20-21-44-31)36(41-46-28-11-3-5-13-32(28)51-41)35(25)37(42-47-29-12-4-6-14-33(29)52-42)40(48-38)26-9-7-15-34-39(26)49-50-53-34/h1-22H
InChIKeyBXJBKQBDMIDZQU-UHFFFAOYSA-N
MW718.83 g/mol
LogP10.66
Rot. Bonds5

About 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

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 (PubChem CID 141091610) has the molecular formula C42H22N8OS2 and a molecular weight of 718.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID141091610
Molecular FormulaC42H22N8OS2
Molecular Weight718.83 g/mol
Exact Mass718.14
IUPAC Name2-[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
SMILESc1ccc2nc(-c3nc(-c4cccc5snnc45)c(-c4nc5ccccc5s4)c4c(-c5nc6ccccc6o5)c(-c5cnccn5)ccc34)ccc2c1
InChIInChI=1S/C42H22N8OS2/c1-2-10-27-23(8-1)16-19-30(45-27)38-25-18-17-24(31-22-43-20-21-44-31)36(41-46-28-11-3-5-13-32(28)51-41)35(25)37(42-47-29-12-4-6-14-33(29)52-42)40(48-38)26-9-7-15-34-39(26)49-50-53-34/h1-22H
InChIKeyBXJBKQBDMIDZQU-UHFFFAOYSA-N
XLogP10.66
TPSA116.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.83
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

2-[3-fluoro-2-pyridin-2-yl-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-6-(1H-pyrrol-2-yl)-4-thieno[3,2-b]pyridin-2-ylphenyl]-1,3-benzoxazole
CID 141325330
4-[5-[3-(1,3-Benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]-2-pyridinyl]-2,3,5,6-tetrafluorobenzonitrile
CID 155366212
2-[6-(1,3-Benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole
CID 155645298
2-[2-(4-Tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole
CID 159630054
2-[3-(1,3-Benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole
CID 58479991
5-[3-[3-(1,3-Benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-phenyl-1,3-oxazole
CID 58480082
2-[10-[3-(1,3-Benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole
CID 58480105
7-[2-[5-[5-(1,3-Benzothiazol-2-yl)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-7-yl]-2-[2-[3-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3-pyridinyl]-1,3-benzoxazole
CID 123482435
6-[2-[5-[3-[5-(1,3-Benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole
CID 123812009
10-[3-(1,3-Benzothiazol-2-yl)-7-(1,3-benzoxazol-2-yl)-5-phenoxazin-10-ylnaphthalen-1-yl]phenoxazine
CID 129148199
2-[3-[9-[4-[5-[2-[3-(1,3-Benzothiazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthrolin-5-yl]naphthalen-1-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole
CID 134176119
2-(2-Quinolin-7-yl-1,3-benzothiazol-6-yl)-1,3-benzoxazole
CID 134482634

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2nc(-c3nc(-c4cccc5snnc45)c(-c4nc5ccccc5s4)c4c(-c5nc6ccccc6o5)c(-c5cnccn5)ccc34)ccc2c1.
What is the InChIKey of 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?
The InChIKey is BXJBKQBDMIDZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N8OS2/c1-2-10-27-23(8-1)16-19-30(45-27)38-25-18-17-24(31-22-43-20-21-44-31)36(41-46-28-11-3-5-13-32(28)51-41)35(25)37(42-47-29-12-4-6-14-33(29)52-42)40(48-38)26-9-7-15-34-39(26)49-50-53-34/h1-22H.
What are the key properties of 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?
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 has a molecular weight of 718.83 g/mol, XLogP of 10.66, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141091610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).