1,3-benzothiazole;tert-butylbenzene;1-tert-butylpyrazole;bis(1-tert-butylpyrrole);undecakis(2,2-dimethylpropane);isoquinoline;methane;1-methylpyrrole;naphthalene;pyrazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole

C170H280N16S2 — CID 159000712

IUPAC1,3-benzothiazole;tert-butylbenzene;1-tert-butylpyrazole;bis(1-tert-butylpyrrole);undecakis(2,2-dimethylpropane);isoquinoline;methane;1-methylpyrrole;naphthalene;pyrazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole
SMILESC.C.C.C.C.C.C.C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.CC(C)(C)n1cccc1.CC(C)(C)n1cccc1.CC(C)(C)n1cccn1.Cn1cccc1.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccncc1.c1cnccn1.c1cscn1
InChIInChI=1S/C10H8.C10H14.3C9H7N.C8H6N2.2C8H13N.C7H12N2.C7H5NS.C5H7N.2C5H5N.11C5H12.C4H4N2.C3H3NS.8CH4/c1-2-6-10-8-4-3-7-9(10)5-1;1-10(2,3)9-7-5-4-6-8-9;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;2*1-8(2,3)9-6-4-5-7-9;1-7(2,3)9-6-4-5-8-9;1-2-4-7-6(3-1)8-5-9-7;1-6-4-2-3-5-6;2*1-2-4-6-5-3-1;11*1-5(2,3)4;1-2-6-4-3-5-1;1-2-5-3-4-1;;;;;;;;/h1-8H;4-8H,1-3H3;3*1-7H;1-6H;2*4-7H,1-3H3;4-6H,1-3H3;1-5H;2-5H,1H3;2*1-5H;11*1-4H3;1-4H;1-3H;8*1H4
InChIKeyJRHONOJMCJCMGP-UHFFFAOYSA-N
MW2612.36 g/mol
LogP55.05
Rot. Bonds

About 1,3-benzothiazole;tert-butylbenzene;1-tert-butylpyrazole;bis(1-tert-butylpyrrole);undecakis(2,2-dimethylpropane);isoquinoline;methane;1-methylpyrrole;naphthalene;pyrazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole

1,3-benzothiazole;tert-butylbenzene;1-tert-butylpyrazole;bis(1-tert-butylpyrrole);undecakis(2,2-dimethylpropane);isoquinoline;methane;1-methylpyrrole;naphthalene;pyrazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole (PubChem CID 159000712) has the molecular formula C170H280N16S2 and a molecular weight of 2612.36 g/mol. Its IUPAC name is 1,3-benzothiazole;tert-butylbenzene;1-tert-butylpyrazole;bis(1-tert-butylpyrrole);undecakis(2,2-dimethylpropane);isoquinoline;methane;1-methylpyrrole;naphthalene;pyrazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole.

Molecular Properties

Compound Name1,3-benzothiazole;tert-butylbenzene;1-tert-butylpyrazole;bis(1-tert-butylpyrrole);undecakis(2,2-dimethylpropane);isoquinoline;methane;1-methylpyrrole;naphthalene;pyrazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole
PubChem CID159000712
Molecular FormulaC170H280N16S2
Molecular Weight2612.36 g/mol
Exact Mass2610.18
IUPAC Name1,3-benzothiazole;tert-butylbenzene;1-tert-butylpyrazole;bis(1-tert-butylpyrrole);undecakis(2,2-dimethylpropane);isoquinoline;methane;1-methylpyrrole;naphthalene;pyrazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole
SMILESC.C.C.C.C.C.C.C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.CC(C)(C)n1cccc1.CC(C)(C)n1cccc1.CC(C)(C)n1cccn1.Cn1cccc1.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccncc1.c1cnccn1.c1cscn1
InChIInChI=1S/C10H8.C10H14.3C9H7N.C8H6N2.2C8H13N.C7H12N2.C7H5NS.C5H7N.2C5H5N.11C5H12.C4H4N2.C3H3NS.8CH4/c1-2-6-10-8-4-3-7-9(10)5-1;1-10(2,3)9-7-5-4-6-8-9;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;2*1-8(2,3)9-6-4-5-7-9;1-7(2,3)9-6-4-5-8-9;1-2-4-7-6(3-1)8-5-9-7;1-6-4-2-3-5-6;2*1-2-4-6-5-3-1;11*1-5(2,3)4;1-2-6-4-3-5-1;1-2-5-3-4-1;;;;;;;;/h1-8H;4-8H,1-3H3;3*1-7H;1-6H;2*4-7H,1-3H3;4-6H,1-3H3;1-5H;2-5H,1H3;2*1-5H;11*1-4H3;1-4H;1-3H;8*1H4
InChIKeyJRHONOJMCJCMGP-UHFFFAOYSA-N
XLogP55.05
TPSA174.40 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002612.36
LogP ≤ 555.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 1,3-benzothiazole;tert-butylbenzene;1-tert-butylpyrazole;bis(1-tert-butylpyrrole);undecakis(2,2-dimethylpropane);isoquinoline;methane;1-methylpyrrole;naphthalene;pyrazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-Diphenylindazole;1-fluoro-2-phenylimidazo[1,2-a]quinoline;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine;2-naphthalen-2-ylimidazo[1,2-a]pyridine;2-phenyl-1,3-benzothiazole;2-phenylimidazo[1,2-a]pyridine;1-phenylindazole;2-phenylindazole;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyridine;2-phenyl-3-(trifluoromethyl)imidazo[1,2-a]pyridine;2-thiophen-2-ylpyridine
CID 157653295
2,3-Diphenylindazole;1-fluoro-2-phenylimidazo[1,2-a]quinoline;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine;2-phenyl-1,3-benzothiazole;2-phenylimidazo[1,2-a]pyridine;1-phenylindazole;2-phenylindazole;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyridine;2-phenyl-3-(trifluoromethyl)imidazo[1,2-a]pyridine;2-thiophen-2-ylpyridine
CID 158435881
(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4-difluoro-2-propan-2-yl-1,3-dihydroisoquinoline;2,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1-methyl-6-propan-2-ylindazole;1-methyl-5-propan-2-yl-3-pyrazin-2-ylindazole;1-methyl-5-propan-2-yl-3-pyridin-4-ylindazole;4-methyl-5-(4-propan-2-yl-2-pyridinyl)-1H-isoindole;6-methyl-5-(4-propan-2-yl-2-pyridinyl)-1H-isoindole;7-methyl-5-(4-propan-2-yl-2-pyridinyl)-1H-isoindole;5-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-2,6-naphthyridine;2-propan-2-yl-3,4-dihydro-1H-2,7-naphthyridine;7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine;6-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine;2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine;6-propan-2-ylisoquinoline
CID 159219003
(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4-difluoro-2-propan-2-yl-1,3-dihydroisoquinoline;1-methyl-6-propan-2-ylindazole;1-methyl-5-propan-2-yl-3-pyrazin-2-ylindazole;1-methyl-5-propan-2-yl-3-pyridin-4-ylindazole;7-methyl-5-(4-propan-2-yl-2-pyridinyl)-1H-isoindole;5-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-3,4-dihydro-1H-2,6-naphthyridine;2-propan-2-yl-3,4-dihydro-1H-2,7-naphthyridine;7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine;6-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine;2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine;6-propan-2-ylisoquinoline
CID 159797936
2-[2-(4-Tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-4-methyl-1,3-thiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-methyl-1,3-thiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole
CID 160275332
CID 139140262
CID 139140262
2-[4-[2,3,4,5,6-Pentakis[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[5,4-c]pyridine
CID 20606861
2-[2-(2,6-Diphenyl-4-pyridinyl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole
CID 139533360
platinum(2+);2-[9-[2-pyrazol-1-yl-5-(5-pyrazol-1-yl-2-pyridinyl)benzene-6-id-1-yl]-1H-carbazol-1-id-2-yl]-1,3-benzothiazole
CID 153285595
5,10-bis[4-(3-carbazol-9-yl-2-benzothiophen-1-yl)phenyl]pyrazino[2,3-g]quinoxaline;5,10-bis[4-(3-carbazol-9-yl-2-benzothiophen-1-yl)phenyl]-2,3,7,8-tetramethylpyrazino[2,3-g]quinoxaline;5,10-bis[3-(4-carbazol-9-ylphenyl)-2-benzothiophen-1-yl]pyrazino[2,3-g]quinoxaline;5,10-bis[3-(4-carbazol-9-ylphenyl)-2-benzothiophen-1-yl]-2,3,7,8-tetramethylpyrazino[2,3-g]quinoxaline;5,10-bis[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]pyrazino[2,3-g]quinoxaline;N,N-diphenyl-5-[4-[5-[4-[5-(N-phenylanilino)thiophen-2-yl]phenyl]pyrazino[2,3-g]quinoxalin-10-yl]phenyl]thiophen-2-amine;N,N-diphenyl-5-[4-[2,3,7,8-tetramethyl-5-[4-[5-(N-phenylanilino)thiophen-2-yl]phenyl]pyrazino[2,3-g]quinoxalin-10-yl]phenyl]thiophen-2-amine
CID 157093450
N-[2-[6-tert-butyl-4-(3H-isoquinolin-3-id-4-yl)-1,3-benzothiazol-2-yl]phenyl]-1-(8H-naphthalen-8-id-1-yl)methanimine;N-[2-[6-tert-butyl-4-(6H-isoquinolin-6-id-5-yl)-1,3-benzothiazol-2-yl]phenyl]-1-(8H-naphthalen-8-id-1-yl)methanimine;N-[2-[6-tert-butyl-4-(3H-quinolin-3-id-4-yl)-1,3-benzothiazol-2-yl]phenyl]-1-(8H-naphthalen-8-id-1-yl)methanimine;N-[2-[6-tert-butyl-4-(6H-quinolin-6-id-5-yl)-1,3-benzothiazol-2-yl]phenyl]-1-(8H-naphthalen-8-id-1-yl)methanimine;N-[2-[6-tert-butyl-4-(7H-quinolin-7-id-8-yl)-1,3-benzothiazol-2-yl]phenyl]-1-(8H-naphthalen-8-id-1-yl)methanimine;pentakis(platinum(2+))
CID 157115691
Bis(2-tert-butyl-1,3-benzothiazole);2-tert-butyl-1-benzothiophene;5-tert-butylindolizine;2-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;2-tert-butyl-[1,3]thiazolo[5,4-c]pyridine;2-tert-butylthieno[2,3-b]pyridine
CID 157122274

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;tert-butylbenzene;1-tert-butylpyrazole;bis(1-tert-butylpyrrole);undecakis(2,2-dimethylpropane);isoquinoline;methane;1-methylpyrrole;naphthalene;pyrazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole?
The IUPAC name of 1,3-benzothiazole;tert-butylbenzene;1-tert-butylpyrazole;bis(1-tert-butylpyrrole);undecakis(2,2-dimethylpropane);isoquinoline;methane;1-methylpyrrole;naphthalene;pyrazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole (CID 159000712) is 1,3-benzothiazole;tert-butylbenzene;1-tert-butylpyrazole;bis(1-tert-butylpyrrole);undecakis(2,2-dimethylpropane);isoquinoline;methane;1-methylpyrrole;naphthalene;pyrazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole.
What is the SMILES notation for 1,3-benzothiazole;tert-butylbenzene;1-tert-butylpyrazole;bis(1-tert-butylpyrrole);undecakis(2,2-dimethylpropane);isoquinoline;methane;1-methylpyrrole;naphthalene;pyrazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole?
The canonical SMILES for 1,3-benzothiazole;tert-butylbenzene;1-tert-butylpyrazole;bis(1-tert-butylpyrrole);undecakis(2,2-dimethylpropane);isoquinoline;methane;1-methylpyrrole;naphthalene;pyrazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole is C.C.C.C.C.C.C.C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.CC(C)(C)n1cccc1.CC(C)(C)n1cccc1.CC(C)(C)n1cccn1.Cn1cccc1.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccncc1.c1cnccn1.c1cscn1.
What is the InChIKey of 1,3-benzothiazole;tert-butylbenzene;1-tert-butylpyrazole;bis(1-tert-butylpyrrole);undecakis(2,2-dimethylpropane);isoquinoline;methane;1-methylpyrrole;naphthalene;pyrazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole?
The InChIKey is JRHONOJMCJCMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C10H14.3C9H7N.C8H6N2.2C8H13N.C7H12N2.C7H5NS.C5H7N.2C5H5N.11C5H12.C4H4N2.C3H3NS.8CH4/c1-2-6-10-8-4-3-7-9(10)5-1;1-10(2,3)9-7-5-4-6-8-9;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;2*1-8(2,3)9-6-4-5-7-9;1-7(2,3)9-6-4-5-8-9;1-2-4-7-6(3-1)8-5-9-7;1-6-4-2-3-5-6;2*1-2-4-6-5-3-1;11*1-5(2,3)4;1-2-6-4-3-5-1;1-2-5-3-4-1;;;;;;;;/h1-8H;4-8H,1-3H3;3*1-7H;1-6H;2*4-7H,1-3H3;4-6H,1-3H3;1-5H;2-5H,1H3;2*1-5H;11*1-4H3;1-4H;1-3H;8*1H4.
What are the key properties of 1,3-benzothiazole;tert-butylbenzene;1-tert-butylpyrazole;bis(1-tert-butylpyrrole);undecakis(2,2-dimethylpropane);isoquinoline;methane;1-methylpyrrole;naphthalene;pyrazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole?
1,3-benzothiazole;tert-butylbenzene;1-tert-butylpyrazole;bis(1-tert-butylpyrrole);undecakis(2,2-dimethylpropane);isoquinoline;methane;1-methylpyrrole;naphthalene;pyrazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole has a molecular weight of 2612.36 g/mol, XLogP of 55.05, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;tert-butylbenzene;1-tert-butylpyrazole;bis(1-tert-butylpyrrole);undecakis(2,2-dimethylpropane);isoquinoline;methane;1-methylpyrrole;naphthalene;pyrazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole is sourced from PubChem (CID 159000712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).