3-(6-methylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)propane-1-sulfonic acid

C9H13N2O3S2+ — CID 2866622

IUPAC3-(6-methylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)propane-1-sulfonic acid
SMILESCc1c[n+]2ccsc2n1CCCS(=O)(=O)O
InChIInChI=1S/C9H12N2O3S2/c1-8-7-10-4-5-15-9(10)11(8)3-2-6-16(12,13)14/h4-5,7H,2-3,6H2,1H3/p+1
InChIKeyRJAVXRBROTUPEM-UHFFFAOYSA-O
MW261.35 g/mol
LogP0.87
Rot. Bonds4

About 3-(6-methylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)propane-1-sulfonic acid

3-(6-methylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)propane-1-sulfonic acid (PubChem CID 2866622) has the molecular formula C9H13N2O3S2+ and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-(6-methylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(6-methylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)propane-1-sulfonic acid
PubChem CID2866622
Molecular FormulaC9H13N2O3S2+
Molecular Weight261.35 g/mol
Exact Mass261.04
IUPAC Name3-(6-methylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)propane-1-sulfonic acid
SMILESCc1c[n+]2ccsc2n1CCCS(=O)(=O)O
InChIInChI=1S/C9H12N2O3S2/c1-8-7-10-4-5-15-9(10)11(8)3-2-6-16(12,13)14/h4-5,7H,2-3,6H2,1H3/p+1
InChIKeyRJAVXRBROTUPEM-UHFFFAOYSA-O
XLogP0.87
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(6-methylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)propane-1-sulfonic acid (CID 2866622) is 3-(6-methylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(6-methylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(6-methylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)propane-1-sulfonic acid is Cc1c[n+]2ccsc2n1CCCS(=O)(=O)O.
What is the InChIKey of 3-(6-methylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)propane-1-sulfonic acid?
The InChIKey is RJAVXRBROTUPEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12N2O3S2/c1-8-7-10-4-5-15-9(10)11(8)3-2-6-16(12,13)14/h4-5,7H,2-3,6H2,1H3/p+1.
What are the key properties of 3-(6-methylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)propane-1-sulfonic acid?
3-(6-methylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)propane-1-sulfonic acid has a molecular weight of 261.35 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylimidazo[2,1-b][1,3]thiazol-4-ium-7-yl)propane-1-sulfonic acid is sourced from PubChem (CID 2866622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).