3-(5-methyl-1,3-thiazol-2-yl)-3-[5-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid

C13H11F3N2O5S2 — CID 141411183

IUPAC3-(5-methyl-1,3-thiazol-2-yl)-3-[5-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid
SMILESCc1cnc(C(CC(=O)O)c2cncc(OS(=O)(=O)C(F)(F)F)c2)s1
InChIInChI=1S/C13H11F3N2O5S2/c1-7-4-18-12(24-7)10(3-11(19)20)8-2-9(6-17-5-8)23-25(21,22)13(14,15)16/h2,4-6,10H,3H2,1H3,(H,19,20)
InChIKeyVZQYWJCNPZCGBM-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.68
Rot. Bonds6

About 3-(5-methyl-1,3-thiazol-2-yl)-3-[5-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid

3-(5-methyl-1,3-thiazol-2-yl)-3-[5-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid (PubChem CID 141411183) has the molecular formula C13H11F3N2O5S2 and a molecular weight of 396.37 g/mol. Its IUPAC name is 3-(5-methyl-1,3-thiazol-2-yl)-3-[5-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-(5-methyl-1,3-thiazol-2-yl)-3-[5-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid
PubChem CID141411183
Molecular FormulaC13H11F3N2O5S2
Molecular Weight396.37 g/mol
Exact Mass396.01
IUPAC Name3-(5-methyl-1,3-thiazol-2-yl)-3-[5-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid
SMILESCc1cnc(C(CC(=O)O)c2cncc(OS(=O)(=O)C(F)(F)F)c2)s1
InChIInChI=1S/C13H11F3N2O5S2/c1-7-4-18-12(24-7)10(3-11(19)20)8-2-9(6-17-5-8)23-25(21,22)13(14,15)16/h2,4-6,10H,3H2,1H3,(H,19,20)
InChIKeyVZQYWJCNPZCGBM-UHFFFAOYSA-N
XLogP2.68
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-3-[5-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid?
The IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-3-[5-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid (CID 141411183) is 3-(5-methyl-1,3-thiazol-2-yl)-3-[5-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid.
What is the SMILES notation for 3-(5-methyl-1,3-thiazol-2-yl)-3-[5-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid?
The canonical SMILES for 3-(5-methyl-1,3-thiazol-2-yl)-3-[5-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid is Cc1cnc(C(CC(=O)O)c2cncc(OS(=O)(=O)C(F)(F)F)c2)s1.
What is the InChIKey of 3-(5-methyl-1,3-thiazol-2-yl)-3-[5-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid?
The InChIKey is VZQYWJCNPZCGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O5S2/c1-7-4-18-12(24-7)10(3-11(19)20)8-2-9(6-17-5-8)23-25(21,22)13(14,15)16/h2,4-6,10H,3H2,1H3,(H,19,20).
What are the key properties of 3-(5-methyl-1,3-thiazol-2-yl)-3-[5-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid?
3-(5-methyl-1,3-thiazol-2-yl)-3-[5-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid has a molecular weight of 396.37 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-thiazol-2-yl)-3-[5-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 141411183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).