1H-benzimidazole;1,3-benzodioxole;3H-1,2-benzodioxole;1,3-benzodithiole;3H-1,2-benzodithiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;1H-indazole;indolizine

C71H58N8O7S4 — CID 157481584

IUPAC1H-benzimidazole;1,3-benzodioxole;3H-1,2-benzodioxole;1,3-benzodithiole;3H-1,2-benzodithiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;1H-indazole;indolizine
SMILESc1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)COO2.c1ccc2c(c1)CSS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)SCS2.c1ccc2nocc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccn2cccc2c1
InChIInChI=1S/C8H7N.2C7H6N2.3C7H5NO.2C7H6O2.2C7H6S2/c1-2-6-9-7-3-5-8(9)4-1;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)5-9-8-7;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;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7/h1-7H;2*1-5H,(H,8,9);3*1-5H;4*1-4H,5H2
InChIKeyBWFKDHCLLYTAFM-UHFFFAOYSA-N
MW1263.56 g/mol
LogP19.26
Rot. Bonds

About 1H-benzimidazole;1,3-benzodioxole;3H-1,2-benzodioxole;1,3-benzodithiole;3H-1,2-benzodithiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;1H-indazole;indolizine

1H-benzimidazole;1,3-benzodioxole;3H-1,2-benzodioxole;1,3-benzodithiole;3H-1,2-benzodithiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;1H-indazole;indolizine (PubChem CID 157481584) has the molecular formula C71H58N8O7S4 and a molecular weight of 1263.56 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzodioxole;3H-1,2-benzodioxole;1,3-benzodithiole;3H-1,2-benzodithiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;1H-indazole;indolizine.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzodioxole;3H-1,2-benzodioxole;1,3-benzodithiole;3H-1,2-benzodithiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;1H-indazole;indolizine
PubChem CID157481584
Molecular FormulaC71H58N8O7S4
Molecular Weight1263.56 g/mol
Exact Mass1262.33
IUPAC Name1H-benzimidazole;1,3-benzodioxole;3H-1,2-benzodioxole;1,3-benzodithiole;3H-1,2-benzodithiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;1H-indazole;indolizine
SMILESc1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)COO2.c1ccc2c(c1)CSS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)SCS2.c1ccc2nocc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccn2cccc2c1
InChIInChI=1S/C8H7N.2C7H6N2.3C7H5NO.2C7H6O2.2C7H6S2/c1-2-6-9-7-3-5-8(9)4-1;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)5-9-8-7;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;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7/h1-7H;2*1-5H,(H,8,9);3*1-5H;4*1-4H,5H2
InChIKeyBWFKDHCLLYTAFM-UHFFFAOYSA-N
XLogP19.26
TPSA176.78 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.56
LogP ≤ 519.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1H-benzimidazole;1,3-benzodioxole;3H-1,2-benzodioxole;1,3-benzodithiole;3H-1,2-benzodithiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;1H-indazole;indolizine with MolForge

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Related Compounds

3-tert-butylimidazo[1,2-a]pyridine;ethane;methane;4-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;7-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;7-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indazole;3-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;3-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole
CID 157085230
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;ethane;1H-indazole;3H-indazole;quinoline
CID 157157524
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
3aH-benzotriazole;1H-benzimidazole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;9H-carbazole;dibenzofuran;2,3-dihydro-1H-pyrrolo[1,2-a]indole;imidazo[1,2-a]pyridine;1H-indazole;bis(1H-indole);hexadecakis(2-methylpropane);quinoline
CID 157265570
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
1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-imidazole;ethane;furan;1H-indole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole
CID 157603066
bis(1H-benzimidazole);1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole
CID 157876958
1H-benzimidazole;2,1,3-benzothiadiazole;1,2-benzothiazole;1,3-benzothiazole;2H-benzotriazole;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole;pyrazolo[1,5-a]pyrimidine;[1,2,4]triazolo[1,5-a]pyrimidine
CID 157942782
1H-benzimidazole;1-benzofuran;2-benzofuran;1,3-benzothiazole;2,1-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole
CID 157994332
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,5-dihydro-1H-pyrrole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;furan;1H-imidazole;1H-indole;morpholine;1,8-naphthyridine;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxolane;phthalazine;piperidine;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;1,3-thiazole;thiolane;thiomorpholine;thiophene;1,3,5-triazine
CID 158014501
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3,4-thiadiazole;1,3-thiazole;thiophene
CID 158074643
1H-benzimidazole;1-benzofuran;1,2-benzothiazole;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
CID 158081518

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzodioxole;3H-1,2-benzodioxole;1,3-benzodithiole;3H-1,2-benzodithiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;1H-indazole;indolizine?
The IUPAC name of 1H-benzimidazole;1,3-benzodioxole;3H-1,2-benzodioxole;1,3-benzodithiole;3H-1,2-benzodithiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;1H-indazole;indolizine (CID 157481584) is 1H-benzimidazole;1,3-benzodioxole;3H-1,2-benzodioxole;1,3-benzodithiole;3H-1,2-benzodithiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;1H-indazole;indolizine.
What is the SMILES notation for 1H-benzimidazole;1,3-benzodioxole;3H-1,2-benzodioxole;1,3-benzodithiole;3H-1,2-benzodithiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;1H-indazole;indolizine?
The canonical SMILES for 1H-benzimidazole;1,3-benzodioxole;3H-1,2-benzodioxole;1,3-benzodithiole;3H-1,2-benzodithiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;1H-indazole;indolizine is c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)COO2.c1ccc2c(c1)CSS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)SCS2.c1ccc2nocc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccn2cccc2c1.
What is the InChIKey of 1H-benzimidazole;1,3-benzodioxole;3H-1,2-benzodioxole;1,3-benzodithiole;3H-1,2-benzodithiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;1H-indazole;indolizine?
The InChIKey is BWFKDHCLLYTAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.2C7H6N2.3C7H5NO.2C7H6O2.2C7H6S2/c1-2-6-9-7-3-5-8(9)4-1;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)5-9-8-7;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;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7/h1-7H;2*1-5H,(H,8,9);3*1-5H;4*1-4H,5H2.
What are the key properties of 1H-benzimidazole;1,3-benzodioxole;3H-1,2-benzodioxole;1,3-benzodithiole;3H-1,2-benzodithiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;1H-indazole;indolizine?
1H-benzimidazole;1,3-benzodioxole;3H-1,2-benzodioxole;1,3-benzodithiole;3H-1,2-benzodithiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;1H-indazole;indolizine has a molecular weight of 1263.56 g/mol, XLogP of 19.26, 0 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzodioxole;3H-1,2-benzodioxole;1,3-benzodithiole;3H-1,2-benzodithiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;1H-indazole;indolizine is sourced from PubChem (CID 157481584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).