1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyrimidine;bis(pyridine);pyrimidine;1,3-thiazole;thiophene

C91H85N21O2S3 — CID 158596319

IUPAC1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyrimidine;bis(pyridine);pyrimidine;1,3-thiazole;thiophene
SMILESC1=CCC=C1.C1=CN=NC1.C1=c2ccccc2=CC1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccncc1.c1ccoc1.c1ccoc1.c1ccsc1.c1cn2ccnc2cn1.c1cnc2ccnn2c1.c1cnccn1.c1cncnc1.c1cnn2ccnc2c1.c1cscn1
InChIInChI=1S/C9H8.2C8H7N.C7H5NS.3C6H5N3.2C5H5N.C5H6.2C4H4N2.2C4H4O.C4H4S.C3H4N2.C3H3NS/c1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-3-9-4-2-8-6(9)5-7-1;1-3-7-6-2-4-8-9(6)5-1;1-2-6-7-4-5-9(6)8-3-1;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;4*1-2-4-5-3-1;1-2-5-3-4-1/h1-2,4-7H,3H2;2*1-6,9H;4*1-5H;2*1-5H;1-4H,5H2;2*1-4H;3*1-4H;1-2H,3H2;1-3H
InChIKeyHVBOEZNLGFLUIN-UHFFFAOYSA-N
MW1601.03 g/mol
LogP20.51
Rot. Bonds

About 1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyrimidine;bis(pyridine);pyrimidine;1,3-thiazole;thiophene

1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyrimidine;bis(pyridine);pyrimidine;1,3-thiazole;thiophene (PubChem CID 158596319) has the molecular formula C91H85N21O2S3 and a molecular weight of 1601.03 g/mol. Its IUPAC name is 1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyrimidine;bis(pyridine);pyrimidine;1,3-thiazole;thiophene.

Molecular Properties

Compound Name1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyrimidine;bis(pyridine);pyrimidine;1,3-thiazole;thiophene
PubChem CID158596319
Molecular FormulaC91H85N21O2S3
Molecular Weight1601.03 g/mol
Exact Mass1599.64
IUPAC Name1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyrimidine;bis(pyridine);pyrimidine;1,3-thiazole;thiophene
SMILESC1=CCC=C1.C1=CN=NC1.C1=c2ccccc2=CC1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccncc1.c1ccoc1.c1ccoc1.c1ccsc1.c1cn2ccnc2cn1.c1cnc2ccnn2c1.c1cnccn1.c1cncnc1.c1cnn2ccnc2c1.c1cscn1
InChIInChI=1S/C9H8.2C8H7N.C7H5NS.3C6H5N3.2C5H5N.C5H6.2C4H4N2.2C4H4O.C4H4S.C3H4N2.C3H3NS/c1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-3-9-4-2-8-6(9)5-7-1;1-3-7-6-2-4-8-9(6)5-1;1-2-6-7-4-5-9(6)8-3-1;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;4*1-2-4-5-3-1;1-2-5-3-4-1/h1-2,4-7H,3H2;2*1-6,9H;4*1-5H;2*1-5H;1-4H,5H2;2*1-4H;3*1-4H;1-2H,3H2;1-3H
InChIKeyHVBOEZNLGFLUIN-UHFFFAOYSA-N
XLogP20.51
TPSA276.27 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001601.03
LogP ≤ 520.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Analyze 1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyrimidine;bis(pyridine);pyrimidine;1,3-thiazole;thiophene with MolForge

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Related Compounds

2,2-Difluoro-4-methyl-1,3-benzodioxole;5,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylpyrazolo[4,5-c]pyridine;7-methyl-1,3-dihydroimidazo[4,5-c]pyridin-2-one;3-methylfuran;3-methylimidazo[1,2-a]pyridine;1-methylindazole;5-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;8-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 157858393
1-cyclopentyl-N-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-3-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-thiophen-3-yl-3H-imidazo[4,5-c]pyridine
CID 158576601
1H-benzimidazole;5-(1,1-difluoroethyl)-1H-pyrazole;N,N-dimethylpyrimidin-2-amine;2-ethyl-6-methoxypyridine;N-ethynyl-2-pyridin-4-ylethanamine;imidazo[1,2-a]pyridine;2H-indene;bis(1H-indole);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;[1,2,4]triazolo[1,5-a]pyridine;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine
CID 159652200
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-3-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 161612650
2,2-Difluoro-4-methyl-1,3-benzodioxole;1,6-dimethylpyrazolo[4,5-c]pyridine;7-methyl-1,3-dihydroimidazo[4,5-c]pyridin-2-one;3-methylfuran;3-methylimidazo[1,2-a]pyrimidine;7-methylimidazo[1,2-b][1,2,4]triazine;1-methylimidazole;1-methylindazole;1-methylpyridin-2-one;5-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene
CID 162180057
1-(1H-benzimidazol-2-yl)-1-(furan-2-yl)-1-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyridin-2-yl-1-pyrimidin-2-yl-4-quinolin-2-yl-5-thiophen-2-yl-3H-1,3-thiazole
CID 141169766
2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole
CID 141184149
1-benzofuran;1-benzothiophene;furo[2,3-b]pyridine;furo[2,3-c]pyridazine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;bis(imidazo[1,2-a]pyrazine);imidazo[1,2-a]pyridine;imidazo[1,2-c]pyrimidine;1H-indole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;5H-pyrrolo[3,2-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine;thieno[2,3-b]pyridine;thieno[2,3-c]pyridazine;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine;thieno[2,3-d]pyridazine
CID 157053356
bis(1H-benzimidazole);1-benzofuran;1-benzothiophene;2H-benzotriazole;1H-imidazo[4,5-b]pyridine;3H-imidazo[4,5-c]pyridine;1H-indole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;5H-pyrrolo[3,4-b]pyridine;7H-pyrrolo[3,4-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,4-c]pyridine
CID 157054861
methane;bis(2-propan-2-ylcyclopenta-1,3-diene);2-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-yl-4H-imidazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2,4-triazole;bis(4-propan-2-yl-2H-triazole)
CID 157055801
1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;pyrazolo[1,5-a]pyridine;1H-pyrazolo[3,4-b]pyrazine;1H-pyrazolo[4,5-b]pyridine;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[4,5-c]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-pyrazolo[3,4-d]pyrimidine;1H-pyrazolo[4,3-d]pyrimidine;5H-pyrrolo[2,3-b]pyrazine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[3,2-c]pyridine;2H-triazolo[4,5-b]pyrazine;2H-triazolo[4,5-b]pyridine;2H-triazolo[4,5-c]pyridine;2H-triazolo[4,5-d]pyrimidine
CID 157069338
1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium
CID 157077013

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyrimidine;bis(pyridine);pyrimidine;1,3-thiazole;thiophene?
The IUPAC name of 1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyrimidine;bis(pyridine);pyrimidine;1,3-thiazole;thiophene (CID 158596319) is 1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyrimidine;bis(pyridine);pyrimidine;1,3-thiazole;thiophene.
What is the SMILES notation for 1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyrimidine;bis(pyridine);pyrimidine;1,3-thiazole;thiophene?
The canonical SMILES for 1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyrimidine;bis(pyridine);pyrimidine;1,3-thiazole;thiophene is C1=CCC=C1.C1=CN=NC1.C1=c2ccccc2=CC1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccncc1.c1ccoc1.c1ccoc1.c1ccsc1.c1cn2ccnc2cn1.c1cnc2ccnn2c1.c1cnccn1.c1cncnc1.c1cnn2ccnc2c1.c1cscn1.
What is the InChIKey of 1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyrimidine;bis(pyridine);pyrimidine;1,3-thiazole;thiophene?
The InChIKey is HVBOEZNLGFLUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.2C8H7N.C7H5NS.3C6H5N3.2C5H5N.C5H6.2C4H4N2.2C4H4O.C4H4S.C3H4N2.C3H3NS/c1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-3-9-4-2-8-6(9)5-7-1;1-3-7-6-2-4-8-9(6)5-1;1-2-6-7-4-5-9(6)8-3-1;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;4*1-2-4-5-3-1;1-2-5-3-4-1/h1-2,4-7H,3H2;2*1-6,9H;4*1-5H;2*1-5H;1-4H,5H2;2*1-4H;3*1-4H;1-2H,3H2;1-3H.
What are the key properties of 1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyrimidine;bis(pyridine);pyrimidine;1,3-thiazole;thiophene?
1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyrimidine;bis(pyridine);pyrimidine;1,3-thiazole;thiophene has a molecular weight of 1601.03 g/mol, XLogP of 20.51, 0 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyrimidine;bis(pyridine);pyrimidine;1,3-thiazole;thiophene is sourced from PubChem (CID 158596319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).