[(3S,4S,5S)-4-acetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-3-yl] acetate

C18H20Cl3N3O5 — CID 10528131

IUPAC[(3S,4S,5S)-4-acetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)CO[C@@H]1n1c(NC(C)C)nc2c(Cl)c(Cl)c(Cl)cc21
InChIInChI=1S/C18H20Cl3N3O5/c1-7(2)22-18-23-15-11(5-10(19)13(20)14(15)21)24(18)17-16(29-9(4)26)12(6-27-17)28-8(3)25/h5,7,12,16-17H,6H2,1-4H3,(H,22,23)/t12-,16-,17-/m0/s1
InChIKeyLKFVBWZQHIPLLG-ZLIFDBKOSA-N
MW464.73 g/mol
LogP4.21
Rot. Bonds5

About [(3S,4S,5S)-4-acetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-3-yl] acetate

[(3S,4S,5S)-4-acetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-3-yl] acetate (PubChem CID 10528131) has the molecular formula C18H20Cl3N3O5 and a molecular weight of 464.73 g/mol. Its IUPAC name is [(3S,4S,5S)-4-acetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5S)-4-acetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-3-yl] acetate
PubChem CID10528131
Molecular FormulaC18H20Cl3N3O5
Molecular Weight464.73 g/mol
Exact Mass463.05
IUPAC Name[(3S,4S,5S)-4-acetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)CO[C@@H]1n1c(NC(C)C)nc2c(Cl)c(Cl)c(Cl)cc21
InChIInChI=1S/C18H20Cl3N3O5/c1-7(2)22-18-23-15-11(5-10(19)13(20)14(15)21)24(18)17-16(29-9(4)26)12(6-27-17)28-8(3)25/h5,7,12,16-17H,6H2,1-4H3,(H,22,23)/t12-,16-,17-/m0/s1
InChIKeyLKFVBWZQHIPLLG-ZLIFDBKOSA-N
XLogP4.21
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.73
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-4-acetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-3-yl] acetate?
The IUPAC name of [(3S,4S,5S)-4-acetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-3-yl] acetate (CID 10528131) is [(3S,4S,5S)-4-acetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5S)-4-acetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5S)-4-acetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)CO[C@@H]1n1c(NC(C)C)nc2c(Cl)c(Cl)c(Cl)cc21.
What is the InChIKey of [(3S,4S,5S)-4-acetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-3-yl] acetate?
The InChIKey is LKFVBWZQHIPLLG-ZLIFDBKOSA-N. The full InChI is InChI=1S/C18H20Cl3N3O5/c1-7(2)22-18-23-15-11(5-10(19)13(20)14(15)21)24(18)17-16(29-9(4)26)12(6-27-17)28-8(3)25/h5,7,12,16-17H,6H2,1-4H3,(H,22,23)/t12-,16-,17-/m0/s1.
What are the key properties of [(3S,4S,5S)-4-acetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-3-yl] acetate?
[(3S,4S,5S)-4-acetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-3-yl] acetate has a molecular weight of 464.73 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S)-4-acetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 10528131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).