(3S,4S)-2-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol

C14H16Cl3N3O3 — CID 46875504

IUPAC(3S,4S)-2-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
SMILESCC(C)Nc1nc2c(Cl)c(Cl)c(Cl)cc2n1C1OC[C@H](O)[C@@H]1O
InChIInChI=1S/C14H16Cl3N3O3/c1-5(2)18-14-19-11-7(3-6(15)9(16)10(11)17)20(14)13-12(22)8(21)4-23-13/h3,5,8,12-13,21-22H,4H2,1-2H3,(H,18,19)/t8-,12-,13?/m0/s1
InChIKeyHCWRUKNTAABXEC-YNDOSBHVSA-N
MW380.66 g/mol
LogP3.07
Rot. Bonds3

About (3S,4S)-2-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol

(3S,4S)-2-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol (PubChem CID 46875504) has the molecular formula C14H16Cl3N3O3 and a molecular weight of 380.66 g/mol. Its IUPAC name is (3S,4S)-2-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-2-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
PubChem CID46875504
Molecular FormulaC14H16Cl3N3O3
Molecular Weight380.66 g/mol
Exact Mass379.03
IUPAC Name(3S,4S)-2-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
SMILESCC(C)Nc1nc2c(Cl)c(Cl)c(Cl)cc2n1C1OC[C@H](O)[C@@H]1O
InChIInChI=1S/C14H16Cl3N3O3/c1-5(2)18-14-19-11-7(3-6(15)9(16)10(11)17)20(14)13-12(22)8(21)4-23-13/h3,5,8,12-13,21-22H,4H2,1-2H3,(H,18,19)/t8-,12-,13?/m0/s1
InChIKeyHCWRUKNTAABXEC-YNDOSBHVSA-N
XLogP3.07
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.66
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-2-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol?
The IUPAC name of (3S,4S)-2-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol (CID 46875504) is (3S,4S)-2-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol.
What is the SMILES notation for (3S,4S)-2-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol?
The canonical SMILES for (3S,4S)-2-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol is CC(C)Nc1nc2c(Cl)c(Cl)c(Cl)cc2n1C1OC[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S)-2-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol?
The InChIKey is HCWRUKNTAABXEC-YNDOSBHVSA-N. The full InChI is InChI=1S/C14H16Cl3N3O3/c1-5(2)18-14-19-11-7(3-6(15)9(16)10(11)17)20(14)13-12(22)8(21)4-23-13/h3,5,8,12-13,21-22H,4H2,1-2H3,(H,18,19)/t8-,12-,13?/m0/s1.
What are the key properties of (3S,4S)-2-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol?
(3S,4S)-2-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol has a molecular weight of 380.66 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol is sourced from PubChem (CID 46875504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).