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

C42H23N7O2S — CID 141050975

IUPAC2-[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
SMILESc1ccc2nc(-c3nc(-c4noc5ccccc45)c(-c4nc5ccccc5o4)c4c(-c5nc6ccccc6s5)c(-c5ncc[nH]5)ccc34)ccc2c1
InChIInChI=1S/C42H23N7O2S/c1-3-11-27-23(9-1)17-20-30(45-27)37-25-18-19-26(40-43-21-22-44-40)35(42-47-29-13-5-8-16-33(29)52-42)34(25)36(41-46-28-12-4-7-15-32(28)50-41)39(48-37)38-24-10-2-6-14-31(24)51-49-38/h1-22H,(H,43,44)
InChIKeyGHFRNWMXLLOBFX-UHFFFAOYSA-N
MW689.76 g/mol
LogP10.73
Rot. Bonds5

About 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

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 (PubChem CID 141050975) has the molecular formula C42H23N7O2S and a molecular weight of 689.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID141050975
Molecular FormulaC42H23N7O2S
Molecular Weight689.76 g/mol
Exact Mass689.16
IUPAC Name2-[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
SMILESc1ccc2nc(-c3nc(-c4noc5ccccc45)c(-c4nc5ccccc5o4)c4c(-c5nc6ccccc6s5)c(-c5ncc[nH]5)ccc34)ccc2c1
InChIInChI=1S/C42H23N7O2S/c1-3-11-27-23(9-1)17-20-30(45-27)37-25-18-19-26(40-43-21-22-44-40)35(42-47-29-13-5-8-16-33(29)52-42)34(25)36(41-46-28-12-4-7-15-32(28)50-41)39(48-37)38-24-10-2-6-14-31(24)51-49-38/h1-22H,(H,43,44)
InChIKeyGHFRNWMXLLOBFX-UHFFFAOYSA-N
XLogP10.73
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.76
LogP ≤ 510.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

N,N-dimethyl-6-propan-2-yl-1H-benzimidazol-2-amine;N,N-dimethyl-6-propan-2-yl-1,3-benzothiazol-2-amine;N,N-dimethyl-6-propan-2-yl-1,2-benzoxazol-3-amine;N,N-dimethyl-6-propan-2-yl-1,3-benzoxazol-2-amine;2-ethyl-6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;N-methyl-7-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-amine;1-methyl-6-propan-2-yl-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline;6-propan-2-yl-1,2-benzoxazol-3-amine;2-propan-2-yl-4,5,6,7-tetrahydrofuro[3,2-c]pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine;3-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine;2-propan-2-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 160863111
N,N-dimethyl-6-propan-2-yl-1H-benzimidazol-2-amine;N,N-dimethyl-6-propan-2-yl-1,3-benzothiazol-2-amine;N,N-dimethyl-6-propan-2-yl-1,2-benzoxazol-3-amine;N,N-dimethyl-6-propan-2-yl-1,3-benzoxazol-2-amine;1,2-dimethyl-6-propan-2-yl-1-(trifluoromethyl)-3,4-dihydroisoquinoline;1-methyl-6-propan-2-yl-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline;6-propan-2-yl-1,2-benzoxazol-3-amine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine;3-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine;2-propan-2-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 160944258
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;pteridine
CID 69691011
N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-amine
CID 118340746
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole
CID 136657836
4-[7-[4-([1]benzofuro[3,2-b]pyridin-4-yl)-1H-imidazo[4,5-c]pyridin-7-yl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]-[1]benzofuro[3,2-b]pyridine
CID 137205678
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-[4-(1,3-benzothiazol-2-yl)-3-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-5-(1,2-thiazol-3-yl)phenyl]-1,3-benzoxazole
CID 141008269
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-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole
CID 141037705
2-[8-(1,3-Benzothiazol-2-yl)-7-naphthalen-1-ylsulfanyl-6-(1,2,5-oxadiazol-3-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole
CID 141045094

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2nc(-c3nc(-c4noc5ccccc45)c(-c4nc5ccccc5o4)c4c(-c5nc6ccccc6s5)c(-c5ncc[nH]5)ccc34)ccc2c1.
What is the InChIKey of 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?
The InChIKey is GHFRNWMXLLOBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N7O2S/c1-3-11-27-23(9-1)17-20-30(45-27)37-25-18-19-26(40-43-21-22-44-40)35(42-47-29-13-5-8-16-33(29)52-42)34(25)36(41-46-28-12-4-7-15-32(28)50-41)39(48-37)38-24-10-2-6-14-31(24)51-49-38/h1-22H,(H,43,44).
What are the key properties of 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?
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 has a molecular weight of 689.76 g/mol, XLogP of 10.73, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141050975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).