ethane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine

C58H83N7OS4 — CID 158715890

IUPACethane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine
SMILESCC.CC.CC.CC.CC.CC(C)c1cc2ccccc2o1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2cccnc2s1.CC(C)c1nc2cnccc2s1.CC(C)c1nc2ncccc2s1
InChIInChI=1S/C11H12O.C10H11NS.3C9H10N2S.5C2H6/c1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)9-11-7-5-10-4-3-8(7)12-9;1-6(2)9-11-8-7(12-9)4-3-5-10-8;1-6(2)8-11-7-4-3-5-10-9(7)12-8;5*1-2/h3-8H,1-2H3;3-7H,1-2H3;3*3-6H,1-2H3;5*1-2H3
InChIKeyIJHOXLUAIISXOA-UHFFFAOYSA-N
MW1022.62 g/mol
LogP20.55
Rot. Bonds5

About ethane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine

ethane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine (PubChem CID 158715890) has the molecular formula C58H83N7OS4 and a molecular weight of 1022.62 g/mol. Its IUPAC name is ethane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine.

Molecular Properties

Compound Nameethane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine
PubChem CID158715890
Molecular FormulaC58H83N7OS4
Molecular Weight1022.62 g/mol
Exact Mass1021.55
IUPAC Nameethane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine
SMILESCC.CC.CC.CC.CC.CC(C)c1cc2ccccc2o1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2cccnc2s1.CC(C)c1nc2cnccc2s1.CC(C)c1nc2ncccc2s1
InChIInChI=1S/C11H12O.C10H11NS.3C9H10N2S.5C2H6/c1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)9-11-7-5-10-4-3-8(7)12-9;1-6(2)9-11-8-7(12-9)4-3-5-10-8;1-6(2)8-11-7-4-3-5-10-9(7)12-8;5*1-2/h3-8H,1-2H3;3-7H,1-2H3;3*3-6H,1-2H3;5*1-2H3
InChIKeyIJHOXLUAIISXOA-UHFFFAOYSA-N
XLogP20.55
TPSA103.37 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.62
LogP ≤ 520.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze ethane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine with MolForge

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Related Compounds

methane;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine
CID 160984221
2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylimidazo[1,2-b]pyridazine;2-propan-2-yl-3H-imidazo[4,5-c]pyridine;2-propan-2-ylimidazo[1,2-c]pyrimidine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine
CID 157370607
2-tert-butyl-1H-benzimidazole;2-tert-butyl-3H-imidazo[4,5-c]pyridine;methane;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-ylimidazo[1,2-b]pyridazine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine
CID 160822998
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene
CID 162107296
2-propan-2-ylfuro[3,2-c]pyridine
CID 20602980
1-([1,3]thiazolo[4,5-b]pyridin-2-yl)ethanamine
CID 82409429
(1S)-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)ethanamine
CID 82409431
CID 177336385
CID 177336385
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpyridin-3-amine
CID 63329441
1-([1,3]thiazolo[5,4-b]pyridin-2-yl)propan-1-amine
CID 65335679
5-chloro-2-propan-2-ylpyridine;cumene;5-fluoro-2-propan-2-ylpyridine;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;4-propan-2-yloxane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-5-(2,2,2-trifluoroethyl)pyridine
CID 159749726

Frequently Asked Questions

What is the IUPAC name of ethane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine?
The IUPAC name of ethane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine (CID 158715890) is ethane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine.
What is the SMILES notation for ethane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine?
The canonical SMILES for ethane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine is CC.CC.CC.CC.CC.CC(C)c1cc2ccccc2o1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2cccnc2s1.CC(C)c1nc2cnccc2s1.CC(C)c1nc2ncccc2s1.
What is the InChIKey of ethane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine?
The InChIKey is IJHOXLUAIISXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O.C10H11NS.3C9H10N2S.5C2H6/c1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)9-11-7-5-10-4-3-8(7)12-9;1-6(2)9-11-8-7(12-9)4-3-5-10-8;1-6(2)8-11-7-4-3-5-10-9(7)12-8;5*1-2/h3-8H,1-2H3;3-7H,1-2H3;3*3-6H,1-2H3;5*1-2H3.
What are the key properties of ethane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine?
ethane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine has a molecular weight of 1022.62 g/mol, XLogP of 20.55, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine is sourced from PubChem (CID 158715890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).