[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-ethoxy-1,2-benzothiazole-3-carboxylate;formic acid

C18H22N2O5S — CID 11559901

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-ethoxy-1,2-benzothiazole-3-carboxylate;formic acid
SMILESCCOc1ccc2c(C(=O)O[C@@H]3CN4CCC3CC4)nsc2c1.O=CO
InChIInChI=1S/C17H20N2O3S.CH2O2/c1-2-21-12-3-4-13-15(9-12)23-18-16(13)17(20)22-14-10-19-7-5-11(14)6-8-19;2-1-3/h3-4,9,11,14H,2,5-8,10H2,1H3;1H,(H,2,3)/t14-;/m1./s1
InChIKeyBLCJOMZYVOFOHW-PFEQFJNWSA-N
MW378.45 g/mol
LogP2.65
Rot. Bonds4

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-ethoxy-1,2-benzothiazole-3-carboxylate;formic acid

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-ethoxy-1,2-benzothiazole-3-carboxylate;formic acid (PubChem CID 11559901) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-ethoxy-1,2-benzothiazole-3-carboxylate;formic acid.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-ethoxy-1,2-benzothiazole-3-carboxylate;formic acid
PubChem CID11559901
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-ethoxy-1,2-benzothiazole-3-carboxylate;formic acid
SMILESCCOc1ccc2c(C(=O)O[C@@H]3CN4CCC3CC4)nsc2c1.O=CO
InChIInChI=1S/C17H20N2O3S.CH2O2/c1-2-21-12-3-4-13-15(9-12)23-18-16(13)17(20)22-14-10-19-7-5-11(14)6-8-19;2-1-3/h3-4,9,11,14H,2,5-8,10H2,1H3;1H,(H,2,3)/t14-;/m1./s1
InChIKeyBLCJOMZYVOFOHW-PFEQFJNWSA-N
XLogP2.65
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-ethoxy-1,2-benzothiazole-3-carboxylate;formic acid?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-ethoxy-1,2-benzothiazole-3-carboxylate;formic acid (CID 11559901) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-ethoxy-1,2-benzothiazole-3-carboxylate;formic acid.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-ethoxy-1,2-benzothiazole-3-carboxylate;formic acid?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-ethoxy-1,2-benzothiazole-3-carboxylate;formic acid is CCOc1ccc2c(C(=O)O[C@@H]3CN4CCC3CC4)nsc2c1.O=CO.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-ethoxy-1,2-benzothiazole-3-carboxylate;formic acid?
The InChIKey is BLCJOMZYVOFOHW-PFEQFJNWSA-N. The full InChI is InChI=1S/C17H20N2O3S.CH2O2/c1-2-21-12-3-4-13-15(9-12)23-18-16(13)17(20)22-14-10-19-7-5-11(14)6-8-19;2-1-3/h3-4,9,11,14H,2,5-8,10H2,1H3;1H,(H,2,3)/t14-;/m1./s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-ethoxy-1,2-benzothiazole-3-carboxylate;formic acid?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-ethoxy-1,2-benzothiazole-3-carboxylate;formic acid has a molecular weight of 378.45 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-ethoxy-1,2-benzothiazole-3-carboxylate;formic acid is sourced from PubChem (CID 11559901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).