3-methyl-5-(2,2,3,3-tetrafluoropropylamino)-1,2-thiazole-4-carboxylic acid

C8H8F4N2O2S — CID 106295440

IUPAC3-methyl-5-(2,2,3,3-tetrafluoropropylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCC(F)(F)C(F)F)c1C(=O)O
InChIInChI=1S/C8H8F4N2O2S/c1-3-4(6(15)16)5(17-14-3)13-2-8(11,12)7(9)10/h7,13H,2H2,1H3,(H,15,16)
InChIKeyZXVYVOBGVLOHCT-UHFFFAOYSA-N
MW272.22 g/mol
LogP2.46
Rot. Bonds5

About 3-methyl-5-(2,2,3,3-tetrafluoropropylamino)-1,2-thiazole-4-carboxylic acid

3-methyl-5-(2,2,3,3-tetrafluoropropylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 106295440) has the molecular formula C8H8F4N2O2S and a molecular weight of 272.22 g/mol. Its IUPAC name is 3-methyl-5-(2,2,3,3-tetrafluoropropylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(2,2,3,3-tetrafluoropropylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID106295440
Molecular FormulaC8H8F4N2O2S
Molecular Weight272.22 g/mol
Exact Mass272.02
IUPAC Name3-methyl-5-(2,2,3,3-tetrafluoropropylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCC(F)(F)C(F)F)c1C(=O)O
InChIInChI=1S/C8H8F4N2O2S/c1-3-4(6(15)16)5(17-14-3)13-2-8(11,12)7(9)10/h7,13H,2H2,1H3,(H,15,16)
InChIKeyZXVYVOBGVLOHCT-UHFFFAOYSA-N
XLogP2.46
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2,2,3,3-tetrafluoropropylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(2,2,3,3-tetrafluoropropylamino)-1,2-thiazole-4-carboxylic acid (CID 106295440) is 3-methyl-5-(2,2,3,3-tetrafluoropropylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(2,2,3,3-tetrafluoropropylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(2,2,3,3-tetrafluoropropylamino)-1,2-thiazole-4-carboxylic acid is Cc1nsc(NCC(F)(F)C(F)F)c1C(=O)O.
What is the InChIKey of 3-methyl-5-(2,2,3,3-tetrafluoropropylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is ZXVYVOBGVLOHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4N2O2S/c1-3-4(6(15)16)5(17-14-3)13-2-8(11,12)7(9)10/h7,13H,2H2,1H3,(H,15,16).
What are the key properties of 3-methyl-5-(2,2,3,3-tetrafluoropropylamino)-1,2-thiazole-4-carboxylic acid?
3-methyl-5-(2,2,3,3-tetrafluoropropylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 272.22 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2,2,3,3-tetrafluoropropylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 106295440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).