1-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-9-ium-1-ol triiodide

C10H11I3N2OS — CID 138858054

IUPAC1-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-9-ium-1-ol triiodide
SMILESCC1(O)CSc2[nH]c3ccccc3[n+]21.I[I-]I
InChIInChI=1S/C10H10N2OS.I3/c1-10(13)6-14-9-11-7-4-2-3-5-8(7)12(9)10;1-3-2/h2-5,13H,6H2,1H3;/q;-1/p+1
InChIKeySRARUKDMIRJGQR-UHFFFAOYSA-O
MW587.99 g/mol
LogP0.00
Rot. Bonds

About 1-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-9-ium-1-ol triiodide

1-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-9-ium-1-ol triiodide (PubChem CID 138858054) has the molecular formula C10H11I3N2OS and a molecular weight of 587.99 g/mol. Its IUPAC name is 1-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-9-ium-1-ol triiodide.

Molecular Properties

Compound Name1-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-9-ium-1-ol triiodide
PubChem CID138858054
Molecular FormulaC10H11I3N2OS
Molecular Weight587.99 g/mol
Exact Mass587.77
IUPAC Name1-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-9-ium-1-ol triiodide
SMILESCC1(O)CSc2[nH]c3ccccc3[n+]21.I[I-]I
InChIInChI=1S/C10H10N2OS.I3/c1-10(13)6-14-9-11-7-4-2-3-5-8(7)12(9)10;1-3-2/h2-5,13H,6H2,1H3;/q;-1/p+1
InChIKeySRARUKDMIRJGQR-UHFFFAOYSA-O
XLogP0.00
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.99
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-iodo-1H-benzimidazol-3-ium-2-ol
CID 148973640
3-propan-2-yl-2-thiophen-2-yl-1H-benzimidazol-3-ium
CID 4746871
(1R)-1-(bromomethyl)-1-methyl-2H-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium
CID 912179
2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol
CID 3577289
[3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol
CID 4066513
2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium
CID 4747151
[3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol
CID 4994688
methyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid
CID 2322704
1H-benzimidazol-3-ium triiodide
CID 138857998
3-bromo-3-methyl-2H-1-benzothiophene
CID 142211498
3-(2-methyl-1H-indol-3-yl)oxetane-3-thiol
CID 116872874
3-(2-methylimidazolidin-2-yl)-2-phenyl-1H-indole
CID 57137184

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-9-ium-1-ol triiodide?
The IUPAC name of 1-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-9-ium-1-ol triiodide (CID 138858054) is 1-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-9-ium-1-ol triiodide.
What is the SMILES notation for 1-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-9-ium-1-ol triiodide?
The canonical SMILES for 1-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-9-ium-1-ol triiodide is CC1(O)CSc2[nH]c3ccccc3[n+]21.I[I-]I.
What is the InChIKey of 1-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-9-ium-1-ol triiodide?
The InChIKey is SRARUKDMIRJGQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10N2OS.I3/c1-10(13)6-14-9-11-7-4-2-3-5-8(7)12(9)10;1-3-2/h2-5,13H,6H2,1H3;/q;-1/p+1.
What are the key properties of 1-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-9-ium-1-ol triiodide?
1-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-9-ium-1-ol triiodide has a molecular weight of 587.99 g/mol, XLogP of 0.00, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-9-ium-1-ol triiodide is sourced from PubChem (CID 138858054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).