[(2R)-octan-2-yl] 4-(6-heptylimidazo[2,1-b][1,3]thiazol-2-yl)benzoate

C27H38N2O2S — CID 139762322

IUPAC[(2R)-octan-2-yl] 4-(6-heptylimidazo[2,1-b][1,3]thiazol-2-yl)benzoate
SMILESCCCCCCCc1cn2cc(-c3ccc(C(=O)O[C@H](C)CCCCCC)cc3)sc2n1
InChIInChI=1S/C27H38N2O2S/c1-4-6-8-10-12-14-24-19-29-20-25(32-27(29)28-24)22-15-17-23(18-16-22)26(30)31-21(3)13-11-9-7-5-2/h15-21H,4-14H2,1-3H3/t21-/m1/s1
InChIKeyQEBVLKNJCXNYRR-OAQYLSRUSA-N
MW454.68 g/mol
LogP8.09
Rot. Bonds14

About [(2R)-octan-2-yl] 4-(6-heptylimidazo[2,1-b][1,3]thiazol-2-yl)benzoate

[(2R)-octan-2-yl] 4-(6-heptylimidazo[2,1-b][1,3]thiazol-2-yl)benzoate (PubChem CID 139762322) has the molecular formula C27H38N2O2S and a molecular weight of 454.68 g/mol. Its IUPAC name is [(2R)-octan-2-yl] 4-(6-heptylimidazo[2,1-b][1,3]thiazol-2-yl)benzoate.

Molecular Properties

Compound Name[(2R)-octan-2-yl] 4-(6-heptylimidazo[2,1-b][1,3]thiazol-2-yl)benzoate
PubChem CID139762322
Molecular FormulaC27H38N2O2S
Molecular Weight454.68 g/mol
Exact Mass454.27
IUPAC Name[(2R)-octan-2-yl] 4-(6-heptylimidazo[2,1-b][1,3]thiazol-2-yl)benzoate
SMILESCCCCCCCc1cn2cc(-c3ccc(C(=O)O[C@H](C)CCCCCC)cc3)sc2n1
InChIInChI=1S/C27H38N2O2S/c1-4-6-8-10-12-14-24-19-29-20-25(32-27(29)28-24)22-15-17-23(18-16-22)26(30)31-21(3)13-11-9-7-5-2/h15-21H,4-14H2,1-3H3/t21-/m1/s1
InChIKeyQEBVLKNJCXNYRR-OAQYLSRUSA-N
XLogP8.09
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.68
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-octan-2-yl] 4-(6-heptylimidazo[2,1-b][1,3]thiazol-2-yl)benzoate with MolForge

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Related Compounds

[(2S)-octan-2-yl] 2-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxylate
CID 139762319
6-nonyl-2-(4-nonylphenyl)imidazo[2,1-b][1,3]thiazole
CID 70108159
2-(4-heptylphenyl)-6-octylimidazo[2,1-b][1,3]thiazole
CID 70110019
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate
CID 18632551
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate
CID 54176433

Frequently Asked Questions

What is the IUPAC name of [(2R)-octan-2-yl] 4-(6-heptylimidazo[2,1-b][1,3]thiazol-2-yl)benzoate?
The IUPAC name of [(2R)-octan-2-yl] 4-(6-heptylimidazo[2,1-b][1,3]thiazol-2-yl)benzoate (CID 139762322) is [(2R)-octan-2-yl] 4-(6-heptylimidazo[2,1-b][1,3]thiazol-2-yl)benzoate.
What is the SMILES notation for [(2R)-octan-2-yl] 4-(6-heptylimidazo[2,1-b][1,3]thiazol-2-yl)benzoate?
The canonical SMILES for [(2R)-octan-2-yl] 4-(6-heptylimidazo[2,1-b][1,3]thiazol-2-yl)benzoate is CCCCCCCc1cn2cc(-c3ccc(C(=O)O[C@H](C)CCCCCC)cc3)sc2n1.
What is the InChIKey of [(2R)-octan-2-yl] 4-(6-heptylimidazo[2,1-b][1,3]thiazol-2-yl)benzoate?
The InChIKey is QEBVLKNJCXNYRR-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H38N2O2S/c1-4-6-8-10-12-14-24-19-29-20-25(32-27(29)28-24)22-15-17-23(18-16-22)26(30)31-21(3)13-11-9-7-5-2/h15-21H,4-14H2,1-3H3/t21-/m1/s1.
What are the key properties of [(2R)-octan-2-yl] 4-(6-heptylimidazo[2,1-b][1,3]thiazol-2-yl)benzoate?
[(2R)-octan-2-yl] 4-(6-heptylimidazo[2,1-b][1,3]thiazol-2-yl)benzoate has a molecular weight of 454.68 g/mol, XLogP of 8.09, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-octan-2-yl] 4-(6-heptylimidazo[2,1-b][1,3]thiazol-2-yl)benzoate is sourced from PubChem (CID 139762322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).