2-[1-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

C10H12F3N3O3S — CID 66372813

IUPAC2-[1-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NCCC(F)(F)F)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H12F3N3O3S/c1-5(7-16-6(4-20-7)8(17)18)15-9(19)14-3-2-10(11,12)13/h4-5H,2-3H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyRAEAYFOZZKTSRS-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.15
Rot. Bonds5

About 2-[1-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66372813) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-[1-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66372813
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name2-[1-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NCCC(F)(F)F)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H12F3N3O3S/c1-5(7-16-6(4-20-7)8(17)18)15-9(19)14-3-2-10(11,12)13/h4-5H,2-3H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyRAEAYFOZZKTSRS-UHFFFAOYSA-N
XLogP2.15
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66372813) is 2-[1-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)NCCC(F)(F)F)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RAEAYFOZZKTSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c1-5(7-16-6(4-20-7)8(17)18)15-9(19)14-3-2-10(11,12)13/h4-5H,2-3H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[1-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 311.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3,3-trifluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66372813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).