(1S)-1-(bromomethyl)-1,4-dimethyl-2H-[1,3]thiazolo[3,2-a]benzimidazol-4-ium

C12H14BrN2S+ — CID 915490

IUPAC(1S)-1-(bromomethyl)-1,4-dimethyl-2H-[1,3]thiazolo[3,2-a]benzimidazol-4-ium
SMILESC[n+]1c2n(c3ccccc31)[C@](C)(CBr)CS2
InChIInChI=1S/C12H14BrN2S/c1-12(7-13)8-16-11-14(2)9-5-3-4-6-10(9)15(11)12/h3-6H,7-8H2,1-2H3/q+1/t12-/m1/s1
InChIKeyRBZADCNKICBMNV-GFCCVEGCSA-N
MW298.23 g/mol
LogP2.68
Rot. Bonds1

About (1S)-1-(bromomethyl)-1,4-dimethyl-2H-[1,3]thiazolo[3,2-a]benzimidazol-4-ium

(1S)-1-(bromomethyl)-1,4-dimethyl-2H-[1,3]thiazolo[3,2-a]benzimidazol-4-ium (PubChem CID 915490) has the molecular formula C12H14BrN2S+ and a molecular weight of 298.23 g/mol. Its IUPAC name is (1S)-1-(bromomethyl)-1,4-dimethyl-2H-[1,3]thiazolo[3,2-a]benzimidazol-4-ium.

Molecular Properties

Compound Name(1S)-1-(bromomethyl)-1,4-dimethyl-2H-[1,3]thiazolo[3,2-a]benzimidazol-4-ium
PubChem CID915490
Molecular FormulaC12H14BrN2S+
Molecular Weight298.23 g/mol
Exact Mass297.01
IUPAC Name(1S)-1-(bromomethyl)-1,4-dimethyl-2H-[1,3]thiazolo[3,2-a]benzimidazol-4-ium
SMILESC[n+]1c2n(c3ccccc31)[C@](C)(CBr)CS2
InChIInChI=1S/C12H14BrN2S/c1-12(7-13)8-16-11-14(2)9-5-3-4-6-10(9)15(11)12/h3-6H,7-8H2,1-2H3/q+1/t12-/m1/s1
InChIKeyRBZADCNKICBMNV-GFCCVEGCSA-N
XLogP2.68
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(bromomethyl)-1,4-dimethyl-2H-[1,3]thiazolo[3,2-a]benzimidazol-4-ium?
The IUPAC name of (1S)-1-(bromomethyl)-1,4-dimethyl-2H-[1,3]thiazolo[3,2-a]benzimidazol-4-ium (CID 915490) is (1S)-1-(bromomethyl)-1,4-dimethyl-2H-[1,3]thiazolo[3,2-a]benzimidazol-4-ium.
What is the SMILES notation for (1S)-1-(bromomethyl)-1,4-dimethyl-2H-[1,3]thiazolo[3,2-a]benzimidazol-4-ium?
The canonical SMILES for (1S)-1-(bromomethyl)-1,4-dimethyl-2H-[1,3]thiazolo[3,2-a]benzimidazol-4-ium is C[n+]1c2n(c3ccccc31)[C@](C)(CBr)CS2.
What is the InChIKey of (1S)-1-(bromomethyl)-1,4-dimethyl-2H-[1,3]thiazolo[3,2-a]benzimidazol-4-ium?
The InChIKey is RBZADCNKICBMNV-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14BrN2S/c1-12(7-13)8-16-11-14(2)9-5-3-4-6-10(9)15(11)12/h3-6H,7-8H2,1-2H3/q+1/t12-/m1/s1.
What are the key properties of (1S)-1-(bromomethyl)-1,4-dimethyl-2H-[1,3]thiazolo[3,2-a]benzimidazol-4-ium?
(1S)-1-(bromomethyl)-1,4-dimethyl-2H-[1,3]thiazolo[3,2-a]benzimidazol-4-ium has a molecular weight of 298.23 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(bromomethyl)-1,4-dimethyl-2H-[1,3]thiazolo[3,2-a]benzimidazol-4-ium is sourced from PubChem (CID 915490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).