ethane;5-(furan-2-yl)-2-hexyl-1,3-thiazole;2-(furan-2-yl)-1,3-thiazole;5-(furan-2-yl)-1,3-thiazole;5-hexyl-2-thiophen-2-yl-1,3-thiazole;2-thiophen-3-ylthiophene

C58H80N4O3S7 — CID 159852167

IUPACethane;5-(furan-2-yl)-2-hexyl-1,3-thiazole;2-(furan-2-yl)-1,3-thiazole;5-(furan-2-yl)-1,3-thiazole;5-hexyl-2-thiophen-2-yl-1,3-thiazole;2-thiophen-3-ylthiophene
SMILESCC.CC.CC.CC.CC.CCCCCCc1cnc(-c2cccs2)s1.CCCCCCc1ncc(-c2ccco2)s1.c1coc(-c2cncs2)c1.c1coc(-c2nccs2)c1.c1csc(-c2ccsc2)c1
InChIInChI=1S/C13H17NOS.C13H17NS2.C8H6S2.2C7H5NOS.5C2H6/c1-2-3-4-5-8-13-14-10-12(16-13)11-7-6-9-15-11;1-2-3-4-5-7-11-10-14-13(16-11)12-8-6-9-15-12;1-2-8(10-4-1)7-3-5-9-6-7;1-2-6(9-4-1)7-8-3-5-10-7;1-2-6(9-3-1)7-4-8-5-10-7;5*1-2/h6-7,9-10H,2-5,8H2,1H3;6,8-10H,2-5,7H2,1H3;1-6H;2*1-5H;5*1-2H3
InChIKeyNQBPAWRWRUXZFU-UHFFFAOYSA-N
MW1105.77 g/mol
LogP22.93
Rot. Bonds15

About ethane;5-(furan-2-yl)-2-hexyl-1,3-thiazole;2-(furan-2-yl)-1,3-thiazole;5-(furan-2-yl)-1,3-thiazole;5-hexyl-2-thiophen-2-yl-1,3-thiazole;2-thiophen-3-ylthiophene

ethane;5-(furan-2-yl)-2-hexyl-1,3-thiazole;2-(furan-2-yl)-1,3-thiazole;5-(furan-2-yl)-1,3-thiazole;5-hexyl-2-thiophen-2-yl-1,3-thiazole;2-thiophen-3-ylthiophene (PubChem CID 159852167) has the molecular formula C58H80N4O3S7 and a molecular weight of 1105.77 g/mol. Its IUPAC name is ethane;5-(furan-2-yl)-2-hexyl-1,3-thiazole;2-(furan-2-yl)-1,3-thiazole;5-(furan-2-yl)-1,3-thiazole;5-hexyl-2-thiophen-2-yl-1,3-thiazole;2-thiophen-3-ylthiophene.

Molecular Properties

Compound Nameethane;5-(furan-2-yl)-2-hexyl-1,3-thiazole;2-(furan-2-yl)-1,3-thiazole;5-(furan-2-yl)-1,3-thiazole;5-hexyl-2-thiophen-2-yl-1,3-thiazole;2-thiophen-3-ylthiophene
PubChem CID159852167
Molecular FormulaC58H80N4O3S7
Molecular Weight1105.77 g/mol
Exact Mass1104.43
IUPAC Nameethane;5-(furan-2-yl)-2-hexyl-1,3-thiazole;2-(furan-2-yl)-1,3-thiazole;5-(furan-2-yl)-1,3-thiazole;5-hexyl-2-thiophen-2-yl-1,3-thiazole;2-thiophen-3-ylthiophene
SMILESCC.CC.CC.CC.CC.CCCCCCc1cnc(-c2cccs2)s1.CCCCCCc1ncc(-c2ccco2)s1.c1coc(-c2cncs2)c1.c1coc(-c2nccs2)c1.c1csc(-c2ccsc2)c1
InChIInChI=1S/C13H17NOS.C13H17NS2.C8H6S2.2C7H5NOS.5C2H6/c1-2-3-4-5-8-13-14-10-12(16-13)11-7-6-9-15-11;1-2-3-4-5-7-11-10-14-13(16-11)12-8-6-9-15-12;1-2-8(10-4-1)7-3-5-9-6-7;1-2-6(9-4-1)7-8-3-5-10-7;1-2-6(9-3-1)7-4-8-5-10-7;5*1-2/h6-7,9-10H,2-5,8H2,1H3;6,8-10H,2-5,7H2,1H3;1-6H;2*1-5H;5*1-2H3
InChIKeyNQBPAWRWRUXZFU-UHFFFAOYSA-N
XLogP22.93
TPSA90.98 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.77
LogP ≤ 522.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethane;5-(furan-2-yl)-2-hexyl-1,3-thiazole;2-(furan-2-yl)-1,3-thiazole;5-(furan-2-yl)-1,3-thiazole;5-hexyl-2-thiophen-2-yl-1,3-thiazole;2-thiophen-3-ylthiophene with MolForge

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Related Compounds

5-(1-Benzofuran-2-yl)-2-(furan-2-yl)-1,3-thiazole
CID 146460729
Ethane;2-fluoro-5-thiophen-2-ylfuran;2-methyl-5-thiophen-2-ylfuran;2-pentyl-5-thiophen-2-yl-1,3-thiazole;2-thiophen-2-yl-1,3-thiazole;5-thiophen-2-yl-1,3-thiazole
CID 157136170
Ethane;2-(furan-2-yl)-1,3-thiazole;5-(furan-2-yl)-1,3-thiazole;2-hexyl-5-thiophen-2-yl-1,3-thiazole;2-pentyl-5-thiophen-2-yl-1,3-thiazole;2-thiophen-2-yl-1,3-thiazole;5-thiophen-2-yl-1,3-thiazole
CID 157331338
2,3-Dimethylfuran;4,5-dimethyl-1,3-oxazole;2,3-dimethylpyridine;4,5-dimethyl-1,3-thiazole;2,3-dimethylthiophene;1,2-xylene
CID 157401617
2,4-Dimethylfuran;2,5-dimethylfuran;2,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1,3-xylene
CID 157577463
2,4-Dimethylfuran;2,5-dimethylfuran;2,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1,4-xylene
CID 157753156
Ethane;1-methylcyclopenta-1,3-diene;bis(2-methylcyclopenta-1,3-diene);2-methylfuran;3-methylfuran;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;1-methylpyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene
CID 158270647
2,4-Dimethylfuran;2,5-dimethylfuran;2,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;ethane;methane;toluene
CID 158570664
4,5-Di(propan-2-yl)-1,3-dioxole;2,3-di(propan-2-yl)furan;bis(4,5-di(propan-2-yl)-1,3-oxazole);2,3-di(propan-2-yl)pyridine;bis(4,5-di(propan-2-yl)-1,3-thiazole);2,3-di(propan-2-yl)thiophene
CID 159058471
2,4-Dimethylfuran;2,5-dimethylfuran;2,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;ethane;toluene
CID 159675677
3,5-Dimethyl-1,2-oxazole;bis(2,4-dimethyl-1,3-thiazole);4,5-dimethyl-1,3-thiazole;methane;2-methylfuran;2-methylpyridine;1-methylpyrrolidine;2-methyl-1,3-thiazole;2,3,4-trimethylfuran;2,3,5-trimethylfuran
CID 159751266
1-Methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;bis(2-propan-2-ylthiophene);3-propan-2-ylthiophene
CID 159989375

Frequently Asked Questions

What is the IUPAC name of ethane;5-(furan-2-yl)-2-hexyl-1,3-thiazole;2-(furan-2-yl)-1,3-thiazole;5-(furan-2-yl)-1,3-thiazole;5-hexyl-2-thiophen-2-yl-1,3-thiazole;2-thiophen-3-ylthiophene?
The IUPAC name of ethane;5-(furan-2-yl)-2-hexyl-1,3-thiazole;2-(furan-2-yl)-1,3-thiazole;5-(furan-2-yl)-1,3-thiazole;5-hexyl-2-thiophen-2-yl-1,3-thiazole;2-thiophen-3-ylthiophene (CID 159852167) is ethane;5-(furan-2-yl)-2-hexyl-1,3-thiazole;2-(furan-2-yl)-1,3-thiazole;5-(furan-2-yl)-1,3-thiazole;5-hexyl-2-thiophen-2-yl-1,3-thiazole;2-thiophen-3-ylthiophene.
What is the SMILES notation for ethane;5-(furan-2-yl)-2-hexyl-1,3-thiazole;2-(furan-2-yl)-1,3-thiazole;5-(furan-2-yl)-1,3-thiazole;5-hexyl-2-thiophen-2-yl-1,3-thiazole;2-thiophen-3-ylthiophene?
The canonical SMILES for ethane;5-(furan-2-yl)-2-hexyl-1,3-thiazole;2-(furan-2-yl)-1,3-thiazole;5-(furan-2-yl)-1,3-thiazole;5-hexyl-2-thiophen-2-yl-1,3-thiazole;2-thiophen-3-ylthiophene is CC.CC.CC.CC.CC.CCCCCCc1cnc(-c2cccs2)s1.CCCCCCc1ncc(-c2ccco2)s1.c1coc(-c2cncs2)c1.c1coc(-c2nccs2)c1.c1csc(-c2ccsc2)c1.
What is the InChIKey of ethane;5-(furan-2-yl)-2-hexyl-1,3-thiazole;2-(furan-2-yl)-1,3-thiazole;5-(furan-2-yl)-1,3-thiazole;5-hexyl-2-thiophen-2-yl-1,3-thiazole;2-thiophen-3-ylthiophene?
The InChIKey is NQBPAWRWRUXZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS.C13H17NS2.C8H6S2.2C7H5NOS.5C2H6/c1-2-3-4-5-8-13-14-10-12(16-13)11-7-6-9-15-11;1-2-3-4-5-7-11-10-14-13(16-11)12-8-6-9-15-12;1-2-8(10-4-1)7-3-5-9-6-7;1-2-6(9-4-1)7-8-3-5-10-7;1-2-6(9-3-1)7-4-8-5-10-7;5*1-2/h6-7,9-10H,2-5,8H2,1H3;6,8-10H,2-5,7H2,1H3;1-6H;2*1-5H;5*1-2H3.
What are the key properties of ethane;5-(furan-2-yl)-2-hexyl-1,3-thiazole;2-(furan-2-yl)-1,3-thiazole;5-(furan-2-yl)-1,3-thiazole;5-hexyl-2-thiophen-2-yl-1,3-thiazole;2-thiophen-3-ylthiophene?
ethane;5-(furan-2-yl)-2-hexyl-1,3-thiazole;2-(furan-2-yl)-1,3-thiazole;5-(furan-2-yl)-1,3-thiazole;5-hexyl-2-thiophen-2-yl-1,3-thiazole;2-thiophen-3-ylthiophene has a molecular weight of 1105.77 g/mol, XLogP of 22.93, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(furan-2-yl)-2-hexyl-1,3-thiazole;2-(furan-2-yl)-1,3-thiazole;5-(furan-2-yl)-1,3-thiazole;5-hexyl-2-thiophen-2-yl-1,3-thiazole;2-thiophen-3-ylthiophene is sourced from PubChem (CID 159852167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).