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

C8H7F3N2O3S — CID 106696776

IUPAC5-acetyl-2-(2,2,2-trifluoroethylamino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NCC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C8H7F3N2O3S/c1-3(14)5-4(6(15)16)13-7(17-5)12-2-8(9,10)11/h2H2,1H3,(H,12,13)(H,15,16)
InChIKeyCHRXRSYEGNMEPY-UHFFFAOYSA-N
MW268.22 g/mol
LogP2.02
Rot. Bonds4

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

5-acetyl-2-(2,2,2-trifluoroethylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 106696776) has the molecular formula C8H7F3N2O3S and a molecular weight of 268.22 g/mol. Its IUPAC name is 5-acetyl-2-(2,2,2-trifluoroethylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(2,2,2-trifluoroethylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID106696776
Molecular FormulaC8H7F3N2O3S
Molecular Weight268.22 g/mol
Exact Mass268.01
IUPAC Name5-acetyl-2-(2,2,2-trifluoroethylamino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NCC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C8H7F3N2O3S/c1-3(14)5-4(6(15)16)13-7(17-5)12-2-8(9,10)11/h2H2,1H3,(H,12,13)(H,15,16)
InChIKeyCHRXRSYEGNMEPY-UHFFFAOYSA-N
XLogP2.02
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(2,2,2-trifluoroethylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(2,2,2-trifluoroethylamino)-1,3-thiazole-4-carboxylic acid (CID 106696776) is 5-acetyl-2-(2,2,2-trifluoroethylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(2,2,2-trifluoroethylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(2,2,2-trifluoroethylamino)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(NCC(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(2,2,2-trifluoroethylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is CHRXRSYEGNMEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3S/c1-3(14)5-4(6(15)16)13-7(17-5)12-2-8(9,10)11/h2H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 5-acetyl-2-(2,2,2-trifluoroethylamino)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(2,2,2-trifluoroethylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 268.22 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(2,2,2-trifluoroethylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106696776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).