[(2S,3S,4R,5R)-4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate

C17H17Cl3N2O5S — CID 516049

IUPAC[(2S,3S,4R,5R)-4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
SMILESCSC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H17Cl3N2O5S/c1-7(23)25-14-13(6-28-3)27-16(15(14)26-8(2)24)22-12-5-10(19)9(18)4-11(12)21-17(22)20/h4-5,13-16H,6H2,1-3H3/t13-,14-,15-,16-/m1/s1
InChIKeyHGJSCSCASKLPGW-KLHDSHLOSA-N
MW467.76 g/mol
LogP4.12
Rot. Bonds5

About [(2S,3S,4R,5R)-4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate

[(2S,3S,4R,5R)-4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate (PubChem CID 516049) has the molecular formula C17H17Cl3N2O5S and a molecular weight of 467.76 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
PubChem CID516049
Molecular FormulaC17H17Cl3N2O5S
Molecular Weight467.76 g/mol
Exact Mass465.99
IUPAC Name[(2S,3S,4R,5R)-4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
SMILESCSC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H17Cl3N2O5S/c1-7(23)25-14-13(6-28-3)27-16(15(14)26-8(2)24)22-12-5-10(19)9(18)4-11(12)21-17(22)20/h4-5,13-16H,6H2,1-3H3/t13-,14-,15-,16-/m1/s1
InChIKeyHGJSCSCASKLPGW-KLHDSHLOSA-N
XLogP4.12
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.76
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate (CID 516049) is [(2S,3S,4R,5R)-4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R)-4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate is CSC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R)-4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
The InChIKey is HGJSCSCASKLPGW-KLHDSHLOSA-N. The full InChI is InChI=1S/C17H17Cl3N2O5S/c1-7(23)25-14-13(6-28-3)27-16(15(14)26-8(2)24)22-12-5-10(19)9(18)4-11(12)21-17(22)20/h4-5,13-16H,6H2,1-3H3/t13-,14-,15-,16-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate?
[(2S,3S,4R,5R)-4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate has a molecular weight of 467.76 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4-acetyloxy-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 516049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).