3-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-1,3-thiazol-3-ium

C9H13N3S+2 — CID 177425437

IUPAC3-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-1,3-thiazol-3-ium
SMILESC[n+]1ccn(CC[n+]2ccsc2)c1
InChIInChI=1S/C9H13N3S/c1-10-2-3-11(8-10)4-5-12-6-7-13-9-12/h2-3,6-9H,4-5H2,1H3/q+2
InChIKeyZKWYWMCTLVCGKZ-UHFFFAOYSA-N
MW195.29 g/mol
LogP0.36
Rot. Bonds3

About 3-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-1,3-thiazol-3-ium

3-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-1,3-thiazol-3-ium (PubChem CID 177425437) has the molecular formula C9H13N3S+2 and a molecular weight of 195.29 g/mol. Its IUPAC name is 3-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-1,3-thiazol-3-ium
PubChem CID177425437
Molecular FormulaC9H13N3S+2
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name3-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-1,3-thiazol-3-ium
SMILESC[n+]1ccn(CC[n+]2ccsc2)c1
InChIInChI=1S/C9H13N3S/c1-10-2-3-11(8-10)4-5-12-6-7-13-9-12/h2-3,6-9H,4-5H2,1H3/q+2
InChIKeyZKWYWMCTLVCGKZ-UHFFFAOYSA-N
XLogP0.36
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-1,3-thiazol-3-ium?
The IUPAC name of 3-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-1,3-thiazol-3-ium (CID 177425437) is 3-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-1,3-thiazol-3-ium.
What is the SMILES notation for 3-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-1,3-thiazol-3-ium?
The canonical SMILES for 3-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-1,3-thiazol-3-ium is C[n+]1ccn(CC[n+]2ccsc2)c1.
What is the InChIKey of 3-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-1,3-thiazol-3-ium?
The InChIKey is ZKWYWMCTLVCGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-10-2-3-11(8-10)4-5-12-6-7-13-9-12/h2-3,6-9H,4-5H2,1H3/q+2.
What are the key properties of 3-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-1,3-thiazol-3-ium?
3-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-1,3-thiazol-3-ium has a molecular weight of 195.29 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-1,3-thiazol-3-ium is sourced from PubChem (CID 177425437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).