1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole

C59H45N7O3S3 — CID 159667226

IUPAC1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole
SMILESc1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1
InChIInChI=1S/C8H7N.C8H6O.C8H6S.C7H6N2.2C7H5NO.2C7H5NS/c3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7/h1-6,9H;2*1-6H;1-5H,(H,8,9);4*1-5H
InChIKeyMTOGNOVFJWCKKY-UHFFFAOYSA-N
MW996.26 g/mol
LogP17.31
Rot. Bonds

About 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole

1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole (PubChem CID 159667226) has the molecular formula C59H45N7O3S3 and a molecular weight of 996.26 g/mol. Its IUPAC name is 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole.

Molecular Properties

Compound Name1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole
PubChem CID159667226
Molecular FormulaC59H45N7O3S3
Molecular Weight996.26 g/mol
Exact Mass995.27
IUPAC Name1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole
SMILESc1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1
InChIInChI=1S/C8H7N.C8H6O.C8H6S.C7H6N2.2C7H5NO.2C7H5NS/c3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7/h1-6,9H;2*1-6H;1-5H,(H,8,9);4*1-5H
InChIKeyMTOGNOVFJWCKKY-UHFFFAOYSA-N
XLogP17.31
TPSA135.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.26
LogP ≤ 517.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
CID 141191093
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-[5-(2H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-1-(2H-indazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-1,3-benzoxazole
CID 141196721
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
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
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
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;1H-imidazole;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;phthalazine;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinazoline;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine;2H-triazole
CID 157183138
1H-benzimidazole;1-benzofuran;2,1,3-benzothiadiazole;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1-benzothiophene 1,1-dioxide;1-benzothiophene 1-oxide;2H-benzotriazole;2,1,3-benzoxadiazole;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;furan;1H-indazole;1H-indole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1H-pyrrolo[3,2-b]pyridine;thiadiazole;1,2,4-thiadiazole;bis(1,2,5-thiadiazole);1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;thiophene 1,1-dioxide;thiophene 1-oxide;1,2,4-triazine;1,3,5-triazine;4H-triazole
CID 157207321
1H-benzimidazole;1-benzofuran;1-benzothiophene;1,2-benzoxazole;2,1-benzoxazole;furan;1H-indazole;1H-indole;undecakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-yl-1,3-benzoxazole;1,2,4-thiadiazole
CID 157208846
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
1H-benzimidazole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1-benzothiophene 1,1-dioxide;1-benzothiophene 1-oxide;2H-benzotriazole;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;furan;1H-indazole;1H-indole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;thiophene 1,1-dioxide;thiophene 1-oxide;1,2,4-triazine;1,3,5-triazine;4H-triazole
CID 157239573

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole?
The IUPAC name of 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole (CID 159667226) is 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole.
What is the SMILES notation for 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole?
The canonical SMILES for 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole is c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1.
What is the InChIKey of 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole?
The InChIKey is MTOGNOVFJWCKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C8H6O.C8H6S.C7H6N2.2C7H5NO.2C7H5NS/c3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7/h1-6,9H;2*1-6H;1-5H,(H,8,9);4*1-5H.
What are the key properties of 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole?
1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole has a molecular weight of 996.26 g/mol, XLogP of 17.31, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole is sourced from PubChem (CID 159667226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).