2-(1,2,3-benzothiadiazol-4-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-4-quinoxalin-2-yl-1,3-benzoxazole

C34H17N9OS2 — CID 141196284

IUPAC2-(1,2,3-benzothiadiazol-4-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-4-quinoxalin-2-yl-1,3-benzoxazole
SMILESc1ccc2nc(-c3c(-c4nc5ccccc5s4)c(-c4nc5ncccc5[nH]4)cc4oc(-c5cccc6snnc56)nc34)cnc2c1
InChIInChI=1S/C34H17N9OS2/c1-2-9-20-19(8-1)36-16-23(37-20)28-27(34-39-21-10-3-4-12-25(21)45-34)18(31-38-22-11-6-14-35-32(22)41-31)15-24-30(28)40-33(44-24)17-7-5-13-26-29(17)42-43-46-26/h1-16H,(H,35,38,41)
InChIKeySVPLMPPMDKTZOA-UHFFFAOYSA-N
MW631.71 g/mol
LogP8.32
Rot. Bonds4

About 2-(1,2,3-benzothiadiazol-4-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-4-quinoxalin-2-yl-1,3-benzoxazole

2-(1,2,3-benzothiadiazol-4-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-4-quinoxalin-2-yl-1,3-benzoxazole (PubChem CID 141196284) has the molecular formula C34H17N9OS2 and a molecular weight of 631.71 g/mol. Its IUPAC name is 2-(1,2,3-benzothiadiazol-4-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-4-quinoxalin-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1,2,3-benzothiadiazol-4-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-4-quinoxalin-2-yl-1,3-benzoxazole
PubChem CID141196284
Molecular FormulaC34H17N9OS2
Molecular Weight631.71 g/mol
Exact Mass631.10
IUPAC Name2-(1,2,3-benzothiadiazol-4-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-4-quinoxalin-2-yl-1,3-benzoxazole
SMILESc1ccc2nc(-c3c(-c4nc5ccccc5s4)c(-c4nc5ncccc5[nH]4)cc4oc(-c5cccc6snnc56)nc34)cnc2c1
InChIInChI=1S/C34H17N9OS2/c1-2-9-20-19(8-1)36-16-23(37-20)28-27(34-39-21-10-3-4-12-25(21)45-34)18(31-38-22-11-6-14-35-32(22)41-31)15-24-30(28)40-33(44-24)17-7-5-13-26-29(17)42-43-46-26/h1-16H,(H,35,38,41)
InChIKeySVPLMPPMDKTZOA-UHFFFAOYSA-N
XLogP8.32
TPSA132.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.71
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-(1,2,3-benzothiadiazol-4-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-4-quinoxalin-2-yl-1,3-benzoxazole with MolForge

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Related Compounds

1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;pteridine
CID 69691011
6-(1,3-benzothiazol-2-ylmethyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzoxazole
CID 126624958
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole
CID 136657836
2-[5-(1,3-benzothiazol-2-yl)-7-(1H-indol-2-yl)-2-isoquinolin-1-yl-3-quinazolin-2-yl-8-quinolin-2-ylquinoxalin-6-yl]-1,3-benzoxazole
CID 140983497
2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole
CID 140988242
2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
CID 141026524
2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole
CID 141036240
2-[7-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzoxazole
CID 141050935
2-[5-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-imidazol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141050975
4-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1-benzothiophen-2-yl)-1,3-benzoxazole
CID 141050981
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole
CID 141055142
2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole
CID 141055149

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3-benzothiadiazol-4-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-4-quinoxalin-2-yl-1,3-benzoxazole?
The IUPAC name of 2-(1,2,3-benzothiadiazol-4-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-4-quinoxalin-2-yl-1,3-benzoxazole (CID 141196284) is 2-(1,2,3-benzothiadiazol-4-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-4-quinoxalin-2-yl-1,3-benzoxazole.
What is the SMILES notation for 2-(1,2,3-benzothiadiazol-4-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-4-quinoxalin-2-yl-1,3-benzoxazole?
The canonical SMILES for 2-(1,2,3-benzothiadiazol-4-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-4-quinoxalin-2-yl-1,3-benzoxazole is c1ccc2nc(-c3c(-c4nc5ccccc5s4)c(-c4nc5ncccc5[nH]4)cc4oc(-c5cccc6snnc56)nc34)cnc2c1.
What is the InChIKey of 2-(1,2,3-benzothiadiazol-4-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-4-quinoxalin-2-yl-1,3-benzoxazole?
The InChIKey is SVPLMPPMDKTZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17N9OS2/c1-2-9-20-19(8-1)36-16-23(37-20)28-27(34-39-21-10-3-4-12-25(21)45-34)18(31-38-22-11-6-14-35-32(22)41-31)15-24-30(28)40-33(44-24)17-7-5-13-26-29(17)42-43-46-26/h1-16H,(H,35,38,41).
What are the key properties of 2-(1,2,3-benzothiadiazol-4-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-4-quinoxalin-2-yl-1,3-benzoxazole?
2-(1,2,3-benzothiadiazol-4-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-4-quinoxalin-2-yl-1,3-benzoxazole has a molecular weight of 631.71 g/mol, XLogP of 8.32, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3-benzothiadiazol-4-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-4-quinoxalin-2-yl-1,3-benzoxazole is sourced from PubChem (CID 141196284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).