5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylic acid

C10H9F4NO4S — CID 106696336

IUPAC5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(COCC(F)(F)C(F)F)nc1C(=O)O
InChIInChI=1S/C10H9F4NO4S/c1-4(16)7-6(8(17)18)15-5(20-7)2-19-3-10(13,14)9(11)12/h9H,2-3H2,1H3,(H,17,18)
InChIKeyKVOHGXJBNGYWQR-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.46
Rot. Bonds7

About 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylic acid

5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 106696336) has the molecular formula C10H9F4NO4S and a molecular weight of 315.24 g/mol. Its IUPAC name is 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID106696336
Molecular FormulaC10H9F4NO4S
Molecular Weight315.24 g/mol
Exact Mass315.02
IUPAC Name5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(COCC(F)(F)C(F)F)nc1C(=O)O
InChIInChI=1S/C10H9F4NO4S/c1-4(16)7-6(8(17)18)15-5(20-7)2-19-3-10(13,14)9(11)12/h9H,2-3H2,1H3,(H,17,18)
InChIKeyKVOHGXJBNGYWQR-UHFFFAOYSA-N
XLogP2.46
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylic acid (CID 106696336) is 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(COCC(F)(F)C(F)F)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is KVOHGXJBNGYWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO4S/c1-4(16)7-6(8(17)18)15-5(20-7)2-19-3-10(13,14)9(11)12/h9H,2-3H2,1H3,(H,17,18).
What are the key properties of 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 315.24 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106696336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).