1,3-benzothiazole;1,3-benzoxazole;imidazo[1,2-c]pyrimidine;3H-indole;pyrazine;pyrazolo[1,5-a]pyridine;pyrimidine;3H-pyrrole;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine;pyrrolo[1,2-b][1,2,4]triazine;5H-pyrrolo[2,3-d]pyrimidine

C72H62N24OS — CID 158187443

IUPAC1,3-benzothiazole;1,3-benzoxazole;imidazo[1,2-c]pyrimidine;3H-indole;pyrazine;pyrazolo[1,5-a]pyridine;pyrimidine;3H-pyrrole;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine;pyrrolo[1,2-b][1,2,4]triazine;5H-pyrrolo[2,3-d]pyrimidine
SMILESC1=CN=CC1.C1=Nc2ccccc2C1.C1=Nc2cccnc2C1.C1=Nc2nccnc2C1.C1=Nc2ncncc2C1.c1cc2nccn2cn1.c1cc2nccnn2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1ccn2nccc2c1.c1cnccn1.c1cncnc1
InChIInChI=1S/C8H7N.2C7H6N2.C7H5NO.C7H5NS.4C6H5N3.2C4H4N2.C4H5N/c1-2-4-8-7(3-1)5-6-9-8;1-2-6-7(8-4-1)3-5-9-6;1-2-6-9-7(3-1)4-5-8-9;2*1-2-4-7-6(3-1)8-5-9-7;1-2-8-6-5(1)3-7-4-9-6;1-2-7-5-9-4-3-8-6(1)9;1-2-8-6-5(1)7-3-4-9-6;1-2-6-7-3-4-8-9(6)5-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-5-3-1/h1-4,6H,5H2;1-2,4-5H,3H2;1-6H;2*1-5H;2-4H,1H2;1-5H;2-4H,1H2;1-5H;2*1-4H;1,3-4H,2H2
InChIKeyFZHWXFGPJUZUHJ-UHFFFAOYSA-N
MW1311.52 g/mol
LogP13.60
Rot. Bonds

About 1,3-benzothiazole;1,3-benzoxazole;imidazo[1,2-c]pyrimidine;3H-indole;pyrazine;pyrazolo[1,5-a]pyridine;pyrimidine;3H-pyrrole;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine;pyrrolo[1,2-b][1,2,4]triazine;5H-pyrrolo[2,3-d]pyrimidine

1,3-benzothiazole;1,3-benzoxazole;imidazo[1,2-c]pyrimidine;3H-indole;pyrazine;pyrazolo[1,5-a]pyridine;pyrimidine;3H-pyrrole;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine;pyrrolo[1,2-b][1,2,4]triazine;5H-pyrrolo[2,3-d]pyrimidine (PubChem CID 158187443) has the molecular formula C72H62N24OS and a molecular weight of 1311.52 g/mol. Its IUPAC name is 1,3-benzothiazole;1,3-benzoxazole;imidazo[1,2-c]pyrimidine;3H-indole;pyrazine;pyrazolo[1,5-a]pyridine;pyrimidine;3H-pyrrole;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine;pyrrolo[1,2-b][1,2,4]triazine;5H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name1,3-benzothiazole;1,3-benzoxazole;imidazo[1,2-c]pyrimidine;3H-indole;pyrazine;pyrazolo[1,5-a]pyridine;pyrimidine;3H-pyrrole;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine;pyrrolo[1,2-b][1,2,4]triazine;5H-pyrrolo[2,3-d]pyrimidine
PubChem CID158187443
Molecular FormulaC72H62N24OS
Molecular Weight1311.52 g/mol
Exact Mass1310.53
IUPAC Name1,3-benzothiazole;1,3-benzoxazole;imidazo[1,2-c]pyrimidine;3H-indole;pyrazine;pyrazolo[1,5-a]pyridine;pyrimidine;3H-pyrrole;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine;pyrrolo[1,2-b][1,2,4]triazine;5H-pyrrolo[2,3-d]pyrimidine
SMILESC1=CN=CC1.C1=Nc2ccccc2C1.C1=Nc2cccnc2C1.C1=Nc2nccnc2C1.C1=Nc2ncncc2C1.c1cc2nccn2cn1.c1cc2nccnn2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1ccn2nccc2c1.c1cnccn1.c1cncnc1
InChIInChI=1S/C8H7N.2C7H6N2.C7H5NO.C7H5NS.4C6H5N3.2C4H4N2.C4H5N/c1-2-4-8-7(3-1)5-6-9-8;1-2-6-7(8-4-1)3-5-9-6;1-2-6-9-7(3-1)4-5-8-9;2*1-2-4-7-6(3-1)8-5-9-7;1-2-8-6-5(1)3-7-4-9-6;1-2-7-5-9-4-3-8-6(1)9;1-2-8-6-5(1)7-3-4-9-6;1-2-6-7-3-4-8-9(6)5-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-5-3-1/h1-4,6H,5H2;1-2,4-5H,3H2;1-6H;2*1-5H;2-4H,1H2;1-5H;2-4H,1H2;1-5H;2*1-4H;1,3-4H,2H2
InChIKeyFZHWXFGPJUZUHJ-UHFFFAOYSA-N
XLogP13.60
TPSA294.41 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.52
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze 1,3-benzothiazole;1,3-benzoxazole;imidazo[1,2-c]pyrimidine;3H-indole;pyrazine;pyrazolo[1,5-a]pyridine;pyrimidine;3H-pyrrole;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine;pyrrolo[1,2-b][1,2,4]triazine;5H-pyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

benzene-1,2-dicarbonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,2-bis(trifluoromethyl)benzene;5H-cyclopenta[c]pyridine;3H-indazole;isoindole-1,3-dione;4H-naphthalen-1-one;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;2-phenyl-1,3-benzoxazole;pyrido[3,4-b]pyrazine;pyrido[2,3-d]pyridazine;quinazoline;1,2,3-tris(trifluoromethyl)benzene
CID 157751392
Dialuminum;trigallium;[2-(1,3-benzothiazol-2-yl)phenyl]-methylsulfonylazanide;[2-(1,3-benzoxazol-2-yl)phenyl]-pyrazin-2-ylazanide;7-(3-methylphenyl)-2-pyridin-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-olate;7-(4-methylphenyl)-2-pyridin-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-olate;2-pyridin-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-olate
CID 157760113
5-Tert-butyl-3-fluoro-2-methylpyrazolo[1,5-a]pyridine;3-tert-butylimidazo[1,2-a]pyrazine;5-tert-butylpyrazolo[1,5-a]pyrimidine;7-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;bis(2,2-dimethylpropane);2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-ylimidazo[1,2-a]pyrazine
CID 158049358
Methanethiol;2-(4-methoxyphenyl)sulfanylpyrimidine;1-methyl-2-phenylsulfanylimidazole;methylsulfanylmethane;2-phenyl-5-phenylsulfanyl-1,3,4-oxadiazole;1-phenyl-5-phenylsulfanyltetrazole;2-phenylsulfanyl-1,3-benzothiazole;2-phenylsulfanyl-1,3-benzoxazole;2-phenylsulfanylpyrimidine;2-[4-(trifluoromethyl)phenyl]sulfanylpyrimidine
CID 159265886
2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-2H-1,3-benzoxazole;2,3-dimethyl-1,3-oxazol-3-ium;1,2-dimethylpyrimidin-1-ium;1,2-dimethyl-5-(trifluoromethyl)pyridin-1-ium;3-methyldithiol-1-ium;2-methyl-1,3-oxazole;2-methylpyrylium;2-methylthiopyrylium;1,2,3-trimethylbenzimidazol-3-ium;1,2,3-trimethyl-2H-imidazole-1,3-diium;1,2,3-trimethylpyrazol-1-ium;1,4,5-trimethyl-1,2,4-triazol-4-ium
CID 160116091
5-Tert-butyl-3-fluoro-2-methylpyrazolo[1,5-a]pyridine;3-tert-butylimidazo[1,2-a]pyrazine;6-tert-butylimidazo[1,2-a]pyrazine;5-tert-butylpyrazolo[1,5-a]pyrimidine;6-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;bis(2,2-dimethylpropane);2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 160389507
2-(6-Fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-[4-(5-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]ethanone;2-(6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-[4-(3-methoxy-2-pyridinyl)-1-methylpyrazol-5-yl]ethanone;2-(6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-[1-methyl-4-(6-methylpyrazin-2-yl)pyrazol-5-yl]ethanone;2-(6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-[1-methyl-4-(4-methyl-2-pyridinyl)pyrazol-5-yl]ethanone;2-(6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-[1-methyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazol-5-yl]ethanone
CID 161457886
bis(1H-benzimidazole);bis(2H-benzimidazole);tris(1-benzofuran);1,3-benzothiazole;1-benzothiophene;bis(1,3-benzoxazole);2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;N,N-dimethylpyrimidin-2-amine;2-ethyl-6-methoxypyridine;N-ethynyl-2-pyridin-4-ylethanamine;bis(furo[2,3-b]pyridine);imidazo[1,2-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);2-methylideneindole;2-methyl-1,5-naphthyridine;1,5-naphthyridine;2-piperidin-1-ylpyridine;3-piperidin-1-ylpyridine;pyrazine;bis(pyridine);pyrimidine;2-pyrrolidin-1-yl-1,3-thiazole;1H-pyrrolo[3,2-b]pyridine;quinoline;[1,2,4]triazolo[1,5-a]pyridine
CID 162093117
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-[5-(1,3-benzothiazol-2-yl)-4-(2H-benzotriazol-4-yl)-2-pyridin-2-yl-2-(2H-tetrazol-5-yl)-1,3-thiazol-3-yl]-1,3-benzoxazole
CID 141190396
3-Methyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-oxa-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-thia-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene
CID 157055572

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;1,3-benzoxazole;imidazo[1,2-c]pyrimidine;3H-indole;pyrazine;pyrazolo[1,5-a]pyridine;pyrimidine;3H-pyrrole;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine;pyrrolo[1,2-b][1,2,4]triazine;5H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 1,3-benzothiazole;1,3-benzoxazole;imidazo[1,2-c]pyrimidine;3H-indole;pyrazine;pyrazolo[1,5-a]pyridine;pyrimidine;3H-pyrrole;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine;pyrrolo[1,2-b][1,2,4]triazine;5H-pyrrolo[2,3-d]pyrimidine (CID 158187443) is 1,3-benzothiazole;1,3-benzoxazole;imidazo[1,2-c]pyrimidine;3H-indole;pyrazine;pyrazolo[1,5-a]pyridine;pyrimidine;3H-pyrrole;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine;pyrrolo[1,2-b][1,2,4]triazine;5H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 1,3-benzothiazole;1,3-benzoxazole;imidazo[1,2-c]pyrimidine;3H-indole;pyrazine;pyrazolo[1,5-a]pyridine;pyrimidine;3H-pyrrole;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine;pyrrolo[1,2-b][1,2,4]triazine;5H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 1,3-benzothiazole;1,3-benzoxazole;imidazo[1,2-c]pyrimidine;3H-indole;pyrazine;pyrazolo[1,5-a]pyridine;pyrimidine;3H-pyrrole;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine;pyrrolo[1,2-b][1,2,4]triazine;5H-pyrrolo[2,3-d]pyrimidine is C1=CN=CC1.C1=Nc2ccccc2C1.C1=Nc2cccnc2C1.C1=Nc2nccnc2C1.C1=Nc2ncncc2C1.c1cc2nccn2cn1.c1cc2nccnn2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1ccn2nccc2c1.c1cnccn1.c1cncnc1.
What is the InChIKey of 1,3-benzothiazole;1,3-benzoxazole;imidazo[1,2-c]pyrimidine;3H-indole;pyrazine;pyrazolo[1,5-a]pyridine;pyrimidine;3H-pyrrole;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine;pyrrolo[1,2-b][1,2,4]triazine;5H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is FZHWXFGPJUZUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.2C7H6N2.C7H5NO.C7H5NS.4C6H5N3.2C4H4N2.C4H5N/c1-2-4-8-7(3-1)5-6-9-8;1-2-6-7(8-4-1)3-5-9-6;1-2-6-9-7(3-1)4-5-8-9;2*1-2-4-7-6(3-1)8-5-9-7;1-2-8-6-5(1)3-7-4-9-6;1-2-7-5-9-4-3-8-6(1)9;1-2-8-6-5(1)7-3-4-9-6;1-2-6-7-3-4-8-9(6)5-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-5-3-1/h1-4,6H,5H2;1-2,4-5H,3H2;1-6H;2*1-5H;2-4H,1H2;1-5H;2-4H,1H2;1-5H;2*1-4H;1,3-4H,2H2.
What are the key properties of 1,3-benzothiazole;1,3-benzoxazole;imidazo[1,2-c]pyrimidine;3H-indole;pyrazine;pyrazolo[1,5-a]pyridine;pyrimidine;3H-pyrrole;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine;pyrrolo[1,2-b][1,2,4]triazine;5H-pyrrolo[2,3-d]pyrimidine?
1,3-benzothiazole;1,3-benzoxazole;imidazo[1,2-c]pyrimidine;3H-indole;pyrazine;pyrazolo[1,5-a]pyridine;pyrimidine;3H-pyrrole;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine;pyrrolo[1,2-b][1,2,4]triazine;5H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 1311.52 g/mol, XLogP of 13.60, 0 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;1,3-benzoxazole;imidazo[1,2-c]pyrimidine;3H-indole;pyrazine;pyrazolo[1,5-a]pyridine;pyrimidine;3H-pyrrole;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine;pyrrolo[1,2-b][1,2,4]triazine;5H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 158187443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).