4,5-dimethyl-1,3-thiazole-2-sulfonate

C5H6NO3S2- — CID 7103197

IUPAC4,5-dimethyl-1,3-thiazole-2-sulfonate
SMILESCc1nc(S(=O)(=O)[O-])sc1C
InChIInChI=1S/C5H7NO3S2/c1-3-4(2)10-5(6-3)11(7,8)9/h1-2H3,(H,7,8,9)/p-1
InChIKeyULVRMTWURHDYGB-UHFFFAOYSA-M
MW192.24 g/mol
LogP0.66
Rot. Bonds1

About 4,5-dimethyl-1,3-thiazole-2-sulfonate

4,5-dimethyl-1,3-thiazole-2-sulfonate (PubChem CID 7103197) has the molecular formula C5H6NO3S2- and a molecular weight of 192.24 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-thiazole-2-sulfonate.

Molecular Properties

Compound Name4,5-dimethyl-1,3-thiazole-2-sulfonate
PubChem CID7103197
Molecular FormulaC5H6NO3S2-
Molecular Weight192.24 g/mol
Exact Mass191.98
IUPAC Name4,5-dimethyl-1,3-thiazole-2-sulfonate
SMILESCc1nc(S(=O)(=O)[O-])sc1C
InChIInChI=1S/C5H7NO3S2/c1-3-4(2)10-5(6-3)11(7,8)9/h1-2H3,(H,7,8,9)/p-1
InChIKeyULVRMTWURHDYGB-UHFFFAOYSA-M
XLogP0.66
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3-thiazole-2-sulfonate?
The IUPAC name of 4,5-dimethyl-1,3-thiazole-2-sulfonate (CID 7103197) is 4,5-dimethyl-1,3-thiazole-2-sulfonate.
What is the SMILES notation for 4,5-dimethyl-1,3-thiazole-2-sulfonate?
The canonical SMILES for 4,5-dimethyl-1,3-thiazole-2-sulfonate is Cc1nc(S(=O)(=O)[O-])sc1C.
What is the InChIKey of 4,5-dimethyl-1,3-thiazole-2-sulfonate?
The InChIKey is ULVRMTWURHDYGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H7NO3S2/c1-3-4(2)10-5(6-3)11(7,8)9/h1-2H3,(H,7,8,9)/p-1.
What are the key properties of 4,5-dimethyl-1,3-thiazole-2-sulfonate?
4,5-dimethyl-1,3-thiazole-2-sulfonate has a molecular weight of 192.24 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3-thiazole-2-sulfonate is sourced from PubChem (CID 7103197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).