propyl 6,7-dimethylimidazo[2,1-b][1,3]thiazol-4-ium-5-carboxylate iodide

C11H15IN2O2S — CID 10499110

IUPACpropyl 6,7-dimethylimidazo[2,1-b][1,3]thiazol-4-ium-5-carboxylate iodide
SMILESCCCOC(=O)c1c(C)n(C)c2scc[n+]12.[I-]
InChIInChI=1S/C11H15N2O2S.HI/c1-4-6-15-10(14)9-8(2)12(3)11-13(9)5-7-16-11;/h5,7H,4,6H2,1-3H3;1H/q+1;/p-1
InChIKeyHZRZPXWBGQZGQW-UHFFFAOYSA-M
MW366.22 g/mol
LogP-1.30
Rot. Bonds3

About propyl 6,7-dimethylimidazo[2,1-b][1,3]thiazol-4-ium-5-carboxylate iodide

propyl 6,7-dimethylimidazo[2,1-b][1,3]thiazol-4-ium-5-carboxylate iodide (PubChem CID 10499110) has the molecular formula C11H15IN2O2S and a molecular weight of 366.22 g/mol. Its IUPAC name is propyl 6,7-dimethylimidazo[2,1-b][1,3]thiazol-4-ium-5-carboxylate iodide.

Molecular Properties

Compound Namepropyl 6,7-dimethylimidazo[2,1-b][1,3]thiazol-4-ium-5-carboxylate iodide
PubChem CID10499110
Molecular FormulaC11H15IN2O2S
Molecular Weight366.22 g/mol
Exact Mass365.99
IUPAC Namepropyl 6,7-dimethylimidazo[2,1-b][1,3]thiazol-4-ium-5-carboxylate iodide
SMILESCCCOC(=O)c1c(C)n(C)c2scc[n+]12.[I-]
InChIInChI=1S/C11H15N2O2S.HI/c1-4-6-15-10(14)9-8(2)12(3)11-13(9)5-7-16-11;/h5,7H,4,6H2,1-3H3;1H/q+1;/p-1
InChIKeyHZRZPXWBGQZGQW-UHFFFAOYSA-M
XLogP-1.30
TPSA35.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 6,7-dimethylimidazo[2,1-b][1,3]thiazol-4-ium-5-carboxylate iodide?
The IUPAC name of propyl 6,7-dimethylimidazo[2,1-b][1,3]thiazol-4-ium-5-carboxylate iodide (CID 10499110) is propyl 6,7-dimethylimidazo[2,1-b][1,3]thiazol-4-ium-5-carboxylate iodide.
What is the SMILES notation for propyl 6,7-dimethylimidazo[2,1-b][1,3]thiazol-4-ium-5-carboxylate iodide?
The canonical SMILES for propyl 6,7-dimethylimidazo[2,1-b][1,3]thiazol-4-ium-5-carboxylate iodide is CCCOC(=O)c1c(C)n(C)c2scc[n+]12.[I-].
What is the InChIKey of propyl 6,7-dimethylimidazo[2,1-b][1,3]thiazol-4-ium-5-carboxylate iodide?
The InChIKey is HZRZPXWBGQZGQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15N2O2S.HI/c1-4-6-15-10(14)9-8(2)12(3)11-13(9)5-7-16-11;/h5,7H,4,6H2,1-3H3;1H/q+1;/p-1.
What are the key properties of propyl 6,7-dimethylimidazo[2,1-b][1,3]thiazol-4-ium-5-carboxylate iodide?
propyl 6,7-dimethylimidazo[2,1-b][1,3]thiazol-4-ium-5-carboxylate iodide has a molecular weight of 366.22 g/mol, XLogP of -1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6,7-dimethylimidazo[2,1-b][1,3]thiazol-4-ium-5-carboxylate iodide is sourced from PubChem (CID 10499110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).