O-[(1R,2R,3R,4S,5S)-2-acetamido-3,4,5-tris(methoxymethoxy)cyclopentyl] imidazole-1-carbothioate

C17H27N3O8S — CID 10025867

IUPACO-[(1R,2R,3R,4S,5S)-2-acetamido-3,4,5-tris(methoxymethoxy)cyclopentyl] imidazole-1-carbothioate
SMILESCOCO[C@@H]1[C@@H](OCOC)[C@H](OC(=S)n2ccnc2)[C@H](NC(C)=O)[C@H]1OCOC
InChIInChI=1S/C17H27N3O8S/c1-11(21)19-12-13(25-8-22-2)15(26-9-23-3)16(27-10-24-4)14(12)28-17(29)20-6-5-18-7-20/h5-7,12-16H,8-10H2,1-4H3,(H,19,21)/t12-,13-,14-,15+,16+/m1/s1
InChIKeyFWRHXJVFXCKUOL-SUJAAXHWSA-N
MW433.48 g/mol
LogP-0.11
Rot. Bonds11

About O-[(1R,2R,3R,4S,5S)-2-acetamido-3,4,5-tris(methoxymethoxy)cyclopentyl] imidazole-1-carbothioate

O-[(1R,2R,3R,4S,5S)-2-acetamido-3,4,5-tris(methoxymethoxy)cyclopentyl] imidazole-1-carbothioate (PubChem CID 10025867) has the molecular formula C17H27N3O8S and a molecular weight of 433.48 g/mol. Its IUPAC name is O-[(1R,2R,3R,4S,5S)-2-acetamido-3,4,5-tris(methoxymethoxy)cyclopentyl] imidazole-1-carbothioate.

Molecular Properties

Compound NameO-[(1R,2R,3R,4S,5S)-2-acetamido-3,4,5-tris(methoxymethoxy)cyclopentyl] imidazole-1-carbothioate
PubChem CID10025867
Molecular FormulaC17H27N3O8S
Molecular Weight433.48 g/mol
Exact Mass433.15
IUPAC NameO-[(1R,2R,3R,4S,5S)-2-acetamido-3,4,5-tris(methoxymethoxy)cyclopentyl] imidazole-1-carbothioate
SMILESCOCO[C@@H]1[C@@H](OCOC)[C@H](OC(=S)n2ccnc2)[C@H](NC(C)=O)[C@H]1OCOC
InChIInChI=1S/C17H27N3O8S/c1-11(21)19-12-13(25-8-22-2)15(26-9-23-3)16(27-10-24-4)14(12)28-17(29)20-6-5-18-7-20/h5-7,12-16H,8-10H2,1-4H3,(H,19,21)/t12-,13-,14-,15+,16+/m1/s1
InChIKeyFWRHXJVFXCKUOL-SUJAAXHWSA-N
XLogP-0.11
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[(1R,2R,3R,4S,5S)-2-acetamido-3,4,5-tris(methoxymethoxy)cyclopentyl] imidazole-1-carbothioate?
The IUPAC name of O-[(1R,2R,3R,4S,5S)-2-acetamido-3,4,5-tris(methoxymethoxy)cyclopentyl] imidazole-1-carbothioate (CID 10025867) is O-[(1R,2R,3R,4S,5S)-2-acetamido-3,4,5-tris(methoxymethoxy)cyclopentyl] imidazole-1-carbothioate.
What is the SMILES notation for O-[(1R,2R,3R,4S,5S)-2-acetamido-3,4,5-tris(methoxymethoxy)cyclopentyl] imidazole-1-carbothioate?
The canonical SMILES for O-[(1R,2R,3R,4S,5S)-2-acetamido-3,4,5-tris(methoxymethoxy)cyclopentyl] imidazole-1-carbothioate is COCO[C@@H]1[C@@H](OCOC)[C@H](OC(=S)n2ccnc2)[C@H](NC(C)=O)[C@H]1OCOC.
What is the InChIKey of O-[(1R,2R,3R,4S,5S)-2-acetamido-3,4,5-tris(methoxymethoxy)cyclopentyl] imidazole-1-carbothioate?
The InChIKey is FWRHXJVFXCKUOL-SUJAAXHWSA-N. The full InChI is InChI=1S/C17H27N3O8S/c1-11(21)19-12-13(25-8-22-2)15(26-9-23-3)16(27-10-24-4)14(12)28-17(29)20-6-5-18-7-20/h5-7,12-16H,8-10H2,1-4H3,(H,19,21)/t12-,13-,14-,15+,16+/m1/s1.
What are the key properties of O-[(1R,2R,3R,4S,5S)-2-acetamido-3,4,5-tris(methoxymethoxy)cyclopentyl] imidazole-1-carbothioate?
O-[(1R,2R,3R,4S,5S)-2-acetamido-3,4,5-tris(methoxymethoxy)cyclopentyl] imidazole-1-carbothioate has a molecular weight of 433.48 g/mol, XLogP of -0.11, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1R,2R,3R,4S,5S)-2-acetamido-3,4,5-tris(methoxymethoxy)cyclopentyl] imidazole-1-carbothioate is sourced from PubChem (CID 10025867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).