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

C95H131N13O4S4 — CID 157108850

IUPAC1-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
SMILESC1=CN=NC1.C1=Cc2ccccc2C1.C1=NC=NC1.C1=Nc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1.c1conn1.c1csnn1
InChIInChI=1S/C9H8.C8H7N.C8H6O.C8H6S.2C7H5NO.2C7H5NS.2C3H4N2.C2H2N2O.C2H2N2S.12C2H6/c1-2-5-9-7-3-6-8(9)4-1;3*1-2-4-8-7(3-1)5-6-9-8;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;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-4-3-1;12*1-2/h1-6H,7H2;1-4,6H,5H2;2*1-6H;4*1-5H;1,3H,2H2;1-2H,3H2;2*1-2H;12*1-2H3
InChIKeyAGPOQTGWLIUMDR-UHFFFAOYSA-N
MW1647.45 g/mol
LogP31.77
Rot. Bonds

About 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

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 (PubChem CID 157108850) has the molecular formula C95H131N13O4S4 and a molecular weight of 1647.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID157108850
Molecular FormulaC95H131N13O4S4
Molecular Weight1647.45 g/mol
Exact Mass1645.93
IUPAC Name1-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
SMILESC1=CN=NC1.C1=Cc2ccccc2C1.C1=NC=NC1.C1=Nc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1.c1conn1.c1csnn1
InChIInChI=1S/C9H8.C8H7N.C8H6O.C8H6S.2C7H5NO.2C7H5NS.2C3H4N2.C2H2N2O.C2H2N2S.12C2H6/c1-2-5-9-7-3-6-8(9)4-1;3*1-2-4-8-7(3-1)5-6-9-8;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;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-4-3-1;12*1-2/h1-6H,7H2;1-4,6H,5H2;2*1-6H;4*1-5H;1,3H,2H2;1-2H,3H2;2*1-2H;12*1-2H3
InChIKeyAGPOQTGWLIUMDR-UHFFFAOYSA-N
XLogP31.77
TPSA217.48 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001647.45
LogP ≤ 531.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 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 with MolForge

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Related Compounds

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-[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;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;furan;2H-imidazole;4H-imidazole;1H-indene;3H-indole;isoquinoline;1,5-naphthyridine;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinazoline;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;3H-1,2,4-triazole
CID 157181127
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
1-Benzofuran;1,2,3-benzothiadiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1-benzothiophene 1,1-dioxide;1,2-dimethylbenzimidazole;ethane;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;1-methylbenzotriazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;heptadecakis(2-methylpropane);1-methylpyrrolidine;oxolane;quinoline;thiolane
CID 157230485
1-benzofuran;1,2,3-benzothiadiazole;1-benzothiophene;2,3-dihydro-1-benzothiophene 1,1-dioxide;1,2-dimethylbenzimidazole;1,3-dimethylindazole;ethane;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;1-methylbenzotriazole;1-methyl-2,3-dihydroindole;bis(1-methylindole);pentadecakis(2-methylpropane);1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;2-methyl-1-propan-2-ylisoindole;1-methylpyrrolidine;oxolane;2-propan-2-yl-3a,7a-dihydro-3H-isoindol-1-one;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-1,2-benzoxazole;thiolane
CID 157304620
azane;bis(1H-benzimidazole);bis(1-benzofuran);bis(1,2-benzothiazole);bis(1,3-benzothiazole);bis(1-benzothiophene);bis(1,2-benzoxazole);bis(1,3-benzoxazole);octadecakis(2,2-dimethylpropane);ethane;bis(1H-indazole);bis(1H-indole)
CID 157415310
1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole
CID 157463318
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
1-benzofuran;1-benzothiophene;1,3-dimethylindazole;ethane;1-methyl-2,3-dihydroindole;bis(1-methylindole);hexakis(2-methylpropane);1-methyl-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;2-methyl-3-propan-2-ylindazole;2-methyl-1-propan-2-ylisoindole;2-propan-2-yl-3a,7a-dihydro-3H-isoindol-1-one;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-1,2-benzoxazole
CID 157664541

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;ethane;4H-imidazole;1H-indene;3H-indole;oxadiazole;3H-pyrazole;thiadiazole?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CN=NC1.C1=Cc2ccccc2C1.C1=NC=NC1.C1=Nc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1.c1conn1.c1csnn1.
What is the InChIKey of 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?
The InChIKey is AGPOQTGWLIUMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.C8H7N.C8H6O.C8H6S.2C7H5NO.2C7H5NS.2C3H4N2.C2H2N2O.C2H2N2S.12C2H6/c1-2-5-9-7-3-6-8(9)4-1;3*1-2-4-8-7(3-1)5-6-9-8;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;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-4-3-1;12*1-2/h1-6H,7H2;1-4,6H,5H2;2*1-6H;4*1-5H;1,3H,2H2;1-2H,3H2;2*1-2H;12*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1647.45 g/mol, XLogP of 31.77, 0 rotatable bonds, 0 hydrogen bond donors, and 21 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;ethane;4H-imidazole;1H-indene;3H-indole;oxadiazole;3H-pyrazole;thiadiazole is sourced from PubChem (CID 157108850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).