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

C45H24N12OS2 — CID 141279408

IUPAC2-[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
SMILESc1ccc2oc(-c3nc4cc(-c5ncc[nH]5)c(-c5cccc6snnc56)c(-c5n[nH]c6ccccc56)c4c(-c4cccc5[nH]nnc45)c3-c3nc4ccccc4s3)nc2c1
InChIInChI=1S/C45H24N12OS2/c1-2-12-26-22(9-1)41(53-51-26)37-34(23-11-8-18-33-40(23)55-57-60-33)25(43-46-19-20-47-43)21-30-36(37)35(24-10-7-15-29-39(24)54-56-52-29)38(45-50-28-14-4-6-17-32(28)59-45)42(48-30)44-49-27-13-3-5-16-31(27)58-44/h1-21H,(H,46,47)(H,51,53)(H,52,54,56)
InChIKeyKSMDBSIZOHVRGM-UHFFFAOYSA-N
MW812.90 g/mol
LogP10.86
Rot. Bonds6

About 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

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 (PubChem CID 141279408) has the molecular formula C45H24N12OS2 and a molecular weight of 812.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID141279408
Molecular FormulaC45H24N12OS2
Molecular Weight812.90 g/mol
Exact Mass812.16
IUPAC Name2-[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
SMILESc1ccc2oc(-c3nc4cc(-c5ncc[nH]5)c(-c5cccc6snnc56)c(-c5n[nH]c6ccccc56)c4c(-c4cccc5[nH]nnc45)c3-c3nc4ccccc4s3)nc2c1
InChIInChI=1S/C45H24N12OS2/c1-2-12-26-22(9-1)41(53-51-26)37-34(23-11-8-18-33-40(23)55-57-60-33)25(43-46-19-20-47-43)21-30-36(37)35(24-10-7-15-29-39(24)54-56-52-29)38(45-50-28-14-4-6-17-32(28)59-45)42(48-30)44-49-27-13-3-5-16-31(27)58-44/h1-21H,(H,46,47)(H,51,53)(H,52,54,56)
InChIKeyKSMDBSIZOHVRGM-UHFFFAOYSA-N
XLogP10.86
TPSA176.52 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.90
LogP ≤ 510.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

1-methoxy-3-propan-2-ylbenzene;6-propan-2-yl-1H-benzimidazol-2-amine;6-propan-2-yl-1,3-benzothiazol-2-amine;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2H-benzotriazole;6-propan-2-yl-1,2-benzoxazol-3-amine;6-propan-2-yl-1,3-benzoxazol-2-amine;6-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-8-(trifluoromethyl)quinoline
CID 157276904
1-cyclohexyl-3-propan-2-ylbenzene;1-cyclopentyl-3-propan-2-ylbenzene;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;1-(2-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-3-(trifluoromethyl)pyridine
CID 157464689
2-[3-(10b,10c-Dihydropyren-4-yl)-5-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-1,3-benzoxazole;2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 157966551
6-methyl-1H-benzimidazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazole;bis(5-methyl-2H-benzotriazole);6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indole;5-methyl-1H-indazol-3-amine;5-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-2-(trifluoromethyl)-1H-benzimidazole
CID 160297141
10H-benzo[h]quinolin-10-ide;3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine;2-(3H-furan-3-id-2-yl)-1,3-benzothiazole;12H-phenanthro[9,10-b]pyridin-12-ide;2-phenyl-1H-benzimidazole;2-phenyl-1,3-benzoxazole;2-phenyl-1H-imidazole;1-phenylisoquinoline;2-phenyl-1,3-oxazole;2-phenylpyridine;2-phenylquinoline;2-phenyl-1,3-thiazole;2-(3H-thiophen-3-id-2-yl)-1,3-benzothiazole
CID 160998536
2-[3-(10b,10c-Dihydropyren-4-yl)-5-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-1,3-benzoxazole;2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 161805195
2-[3-(10b,10c-Dihydropyren-4-yl)-5-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-1,3-benzoxazole;2-[3-[4-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 161843635
2-[3-Anthracen-9-yl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1,3-benzoxazole;2-[4-anthracen-9-yl-6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole
CID 161951747
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;6-tert-butylimidazo[1,2-a]pyridine;2-tert-butyl-1,5-naphthyridine;3-tert-butyl-1,5-naphthyridine;3-tert-butyl-1,7-naphthyridine;4-tert-butyl-1H-pyrazole;5-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylpyridine;4-tert-butyl-3H-pyrrole;3-tert-butylquinoline;6-tert-butylquinoline;5-tert-butyl-4H-triazole;2-(2,2-dimethylpropyl)pyridine;1-propan-2-ylpyrrolidine;2-propan-2-yl-3H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoro-N-(2,2,4-trimethylpentan-3-yl)acetamide
CID 165077137
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;pteridine
CID 69691011
2-[2-[2-[2-[3-[2-[3-[2-[3-[2-[5-(9H-carbazol-1-yl)-6-dibenzofuran-1-yl-7-pyridin-2-yl-3H-benzimidazol-4-yl]-1-benzofuran-3-yl]-2H-isoindol-1-yl]quinazolin-4-yl]quinoxalin-2-yl]pyrimidin-4-yl]-1H-indazol-4-yl]furan-3-yl]thiophen-3-yl]-1H-pyrrol-3-yl]-1,3-oxazole
CID 91005795
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole
CID 136657836

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2oc(-c3nc4cc(-c5ncc[nH]5)c(-c5cccc6snnc56)c(-c5n[nH]c6ccccc56)c4c(-c4cccc5[nH]nnc45)c3-c3nc4ccccc4s3)nc2c1.
What is the InChIKey of 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?
The InChIKey is KSMDBSIZOHVRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24N12OS2/c1-2-12-26-22(9-1)41(53-51-26)37-34(23-11-8-18-33-40(23)55-57-60-33)25(43-46-19-20-47-43)21-30-36(37)35(24-10-7-15-29-39(24)54-56-52-29)38(45-50-28-14-4-6-17-32(28)59-45)42(48-30)44-49-27-13-3-5-16-31(27)58-44/h1-21H,(H,46,47)(H,51,53)(H,52,54,56).
What are the key properties of 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?
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 has a molecular weight of 812.90 g/mol, XLogP of 10.86, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141279408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).