[(2R,3S,5R)-5-acetyloxy-2-(benzotriazol-1-yloxymethyl)thiolan-3-yl] benzoate

C20H19N3O5S — CID 129300017

IUPAC[(2R,3S,5R)-5-acetyloxy-2-(benzotriazol-1-yloxymethyl)thiolan-3-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@H](OC(=O)c2ccccc2)[C@@H](COn2nnc3ccccc32)S1
InChIInChI=1S/C20H19N3O5S/c1-13(24)27-19-11-17(28-20(25)14-7-3-2-4-8-14)18(29-19)12-26-23-16-10-6-5-9-15(16)21-22-23/h2-10,17-19H,11-12H2,1H3/t17-,18+,19+/m0/s1
InChIKeyUJSYDBGRXZXXJB-IPMKNSEASA-N
MW413.46 g/mol
LogP2.48
Rot. Bonds6

About [(2R,3S,5R)-5-acetyloxy-2-(benzotriazol-1-yloxymethyl)thiolan-3-yl] benzoate

[(2R,3S,5R)-5-acetyloxy-2-(benzotriazol-1-yloxymethyl)thiolan-3-yl] benzoate (PubChem CID 129300017) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is [(2R,3S,5R)-5-acetyloxy-2-(benzotriazol-1-yloxymethyl)thiolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-acetyloxy-2-(benzotriazol-1-yloxymethyl)thiolan-3-yl] benzoate
PubChem CID129300017
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name[(2R,3S,5R)-5-acetyloxy-2-(benzotriazol-1-yloxymethyl)thiolan-3-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@H](OC(=O)c2ccccc2)[C@@H](COn2nnc3ccccc32)S1
InChIInChI=1S/C20H19N3O5S/c1-13(24)27-19-11-17(28-20(25)14-7-3-2-4-8-14)18(29-19)12-26-23-16-10-6-5-9-15(16)21-22-23/h2-10,17-19H,11-12H2,1H3/t17-,18+,19+/m0/s1
InChIKeyUJSYDBGRXZXXJB-IPMKNSEASA-N
XLogP2.48
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-acetyloxy-2-(benzotriazol-1-yloxymethyl)thiolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,5R)-5-acetyloxy-2-(benzotriazol-1-yloxymethyl)thiolan-3-yl] benzoate (CID 129300017) is [(2R,3S,5R)-5-acetyloxy-2-(benzotriazol-1-yloxymethyl)thiolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,5R)-5-acetyloxy-2-(benzotriazol-1-yloxymethyl)thiolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,5R)-5-acetyloxy-2-(benzotriazol-1-yloxymethyl)thiolan-3-yl] benzoate is CC(=O)O[C@H]1C[C@H](OC(=O)c2ccccc2)[C@@H](COn2nnc3ccccc32)S1.
What is the InChIKey of [(2R,3S,5R)-5-acetyloxy-2-(benzotriazol-1-yloxymethyl)thiolan-3-yl] benzoate?
The InChIKey is UJSYDBGRXZXXJB-IPMKNSEASA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-13(24)27-19-11-17(28-20(25)14-7-3-2-4-8-14)18(29-19)12-26-23-16-10-6-5-9-15(16)21-22-23/h2-10,17-19H,11-12H2,1H3/t17-,18+,19+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-acetyloxy-2-(benzotriazol-1-yloxymethyl)thiolan-3-yl] benzoate?
[(2R,3S,5R)-5-acetyloxy-2-(benzotriazol-1-yloxymethyl)thiolan-3-yl] benzoate has a molecular weight of 413.46 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-acetyloxy-2-(benzotriazol-1-yloxymethyl)thiolan-3-yl] benzoate is sourced from PubChem (CID 129300017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).