2-[3-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-4-cinnolin-3-yl-6-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-4-(1,2-thiazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole

C44H24N8O4S2 — CID 141373171

IUPAC2-[3-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-4-cinnolin-3-yl-6-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-4-(1,2-thiazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
SMILESc1ccc2nnc(C3(c4ccsn4)C(c4ncco4)=C(c4ccon4)C(c4nc5ccccc5o4)=C(c4noc5ccccc45)C3c3nc4ccccc4s3)cc2c1
InChIInChI=1S/C44H24N8O4S2/c1-3-11-26-24(9-1)23-34(49-48-26)44(33-18-22-57-52-33)38(42-45-19-21-53-42)35(29-17-20-54-50-29)36(41-46-27-12-4-7-15-31(27)55-41)37(40-25-10-2-6-14-30(25)56-51-40)39(44)43-47-28-13-5-8-16-32(28)58-43/h1-23,39H
InChIKeyKUUQITPPLNTODQ-UHFFFAOYSA-N
MW792.86 g/mol
LogP10.26
Rot. Bonds7

About 2-[3-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-4-cinnolin-3-yl-6-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-4-(1,2-thiazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole

2-[3-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-4-cinnolin-3-yl-6-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-4-(1,2-thiazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole (PubChem CID 141373171) has the molecular formula C44H24N8O4S2 and a molecular weight of 792.86 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-4-cinnolin-3-yl-6-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-4-(1,2-thiazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-4-cinnolin-3-yl-6-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-4-(1,2-thiazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
PubChem CID141373171
Molecular FormulaC44H24N8O4S2
Molecular Weight792.86 g/mol
Exact Mass792.14
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-4-cinnolin-3-yl-6-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-4-(1,2-thiazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
SMILESc1ccc2nnc(C3(c4ccsn4)C(c4ncco4)=C(c4ccon4)C(c4nc5ccccc5o4)=C(c4noc5ccccc45)C3c3nc4ccccc4s3)cc2c1
InChIInChI=1S/C44H24N8O4S2/c1-3-11-26-24(9-1)23-34(49-48-26)44(33-18-22-57-52-33)38(42-45-19-21-53-42)35(29-17-20-54-50-29)36(41-46-27-12-4-7-15-31(27)55-41)37(40-25-10-2-6-14-30(25)56-51-40)39(44)43-47-28-13-5-8-16-32(28)58-43/h1-23,39H
InChIKeyKUUQITPPLNTODQ-UHFFFAOYSA-N
XLogP10.26
TPSA155.68 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.86
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2-[3-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-4-cinnolin-3-yl-6-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-4-(1,2-thiazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole with MolForge

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Related Compounds

4-[6-(1,2-Oxazol-3-yl)-7-(1,3-oxazol-2-yl)-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)quinolin-3-yl]oxadiazole
CID 141007723
3-[2-(1,2-Benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole
CID 141170663
2-[3-(1,3-benzothiazol-2-yl)-8-(furan-2-yl)-7-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)quinolin-2-yl]-1,3-benzoxazole
CID 141193689
2-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-6-(1,2-benzoxazol-3-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
CID 141195751
2-[1-[3-[2-[2-(Furan-2-yl)-1,3-thiazol-4-yl]-1-benzofuran-5-yl]phenyl]pyrazol-4-yl]-5-[2-[4-(3-methyl-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]-1,3-benzoxazole
CID 153556512
1,2-Benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;nonakis(2-methylpropane);morpholine;oxane;piperazine;piperidine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
CID 157053936
2,3-Ditert-butyl-1-benzofuran;4,5-ditert-butyl-2,1-benzothiazole;5,6-ditert-butyl-1,2-benzothiazole;5,6-ditert-butyl-1,3-benzothiazole;2,3-ditert-butyl-1-benzothiophene;4,5-ditert-butyl-1,2-benzoxazole;5,6-ditert-butyl-1,3-benzoxazole;5,6-ditert-butyl-2,1-benzoxazole;2,3-ditert-butylfuro[3,4-b]pyridine;5,6-ditert-butylfuro[2,3-b]pyridine;5,6-ditert-butylfuro[3,2-b]pyridine;4,5-ditert-butylfuro[2,3-c]pyridine;6,7-ditert-butylfuro[3,4-c]pyridine;6,7-ditert-butylpyrazolo[1,5-a]pyrazine;4,5-ditert-butylthieno[2,3-b]pyridine;6,7-ditert-butylthieno[3,2-b]pyridine;4,5-ditert-butylthieno[2,3-c]pyridine;5,6-ditert-butyltriazolo[1,5-a]pyridine
CID 157057682
1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;1H-indazole;hexakis(2-methylpropane);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
CID 157108600
1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;4H-imidazole;1H-indene;3H-indole;oxadiazole;3H-pyrazole;thiadiazole
CID 157108850
bis(tert-butylbenzene);bis(1-tert-butylcyclopenta-1,3-diene);2-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylfuran);3-tert-butylfuran;1-tert-butylindole;3-tert-butyl-1H-indole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;4-tert-butylpyridine;4-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;3-tert-butyl-1,2-thiazole;4-tert-butyl-1,3-thiazole;bis(5-tert-butyl-1,3-thiazole);2-tert-butylthiophene;3-tert-butylthiophene
CID 157219118
3-(1,2-benzoxazol-3-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;3-(1,3-benzoxazol-2-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;3-isoquinolin-3-yl-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;3-(1,2-oxazol-3-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;3-(1,3-oxazol-2-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)-3-pyridin-2-ylbenzene-2-id-1-amine;N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)-3-quinolin-2-ylbenzene-2-id-1-amine;N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)-3-(1,3-thiazol-2-yl)benzene-2-id-1-amine;octakis(platinum(2+))
CID 157538653
Ethane;4-methyl-1-benzofuran;4-methyl-1,2,3-benzothiadiazole;4-methyl-1,2-benzothiazole;4-methyl-1,3-benzothiazole;4-methyl-1-benzothiophene;4-methyl-1,2,3-benzoxadiazole;4-methyl-1,2-benzoxazole;4-methyl-1,3-benzoxazole
CID 157723447

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-4-cinnolin-3-yl-6-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-4-(1,2-thiazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-4-cinnolin-3-yl-6-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-4-(1,2-thiazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole (CID 141373171) is 2-[3-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-4-cinnolin-3-yl-6-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-4-(1,2-thiazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-4-cinnolin-3-yl-6-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-4-(1,2-thiazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-4-cinnolin-3-yl-6-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-4-(1,2-thiazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole is c1ccc2nnc(C3(c4ccsn4)C(c4ncco4)=C(c4ccon4)C(c4nc5ccccc5o4)=C(c4noc5ccccc45)C3c3nc4ccccc4s3)cc2c1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-4-cinnolin-3-yl-6-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-4-(1,2-thiazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole?
The InChIKey is KUUQITPPLNTODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N8O4S2/c1-3-11-26-24(9-1)23-34(49-48-26)44(33-18-22-57-52-33)38(42-45-19-21-53-42)35(29-17-20-54-50-29)36(41-46-27-12-4-7-15-31(27)55-41)37(40-25-10-2-6-14-30(25)56-51-40)39(44)43-47-28-13-5-8-16-32(28)58-43/h1-23,39H.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-4-cinnolin-3-yl-6-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-4-(1,2-thiazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole?
2-[3-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-4-cinnolin-3-yl-6-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-4-(1,2-thiazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole has a molecular weight of 792.86 g/mol, XLogP of 10.26, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-4-cinnolin-3-yl-6-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-4-(1,2-thiazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 141373171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).