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

C9H10F3N3O3S — CID 66374281

IUPAC2-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCCc1nc(C(=O)O)cs1)NCC(F)(F)F
InChIInChI=1S/C9H10F3N3O3S/c10-9(11,12)4-14-8(18)13-2-1-6-15-5(3-19-6)7(16)17/h3H,1-2,4H2,(H,16,17)(H2,13,14,18)
InChIKeyWAXXJBRGUHXCKS-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.25
Rot. Bonds5

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

2-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374281) has the molecular formula C9H10F3N3O3S and a molecular weight of 297.26 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374281
Molecular FormulaC9H10F3N3O3S
Molecular Weight297.26 g/mol
Exact Mass297.04
IUPAC Name2-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCCc1nc(C(=O)O)cs1)NCC(F)(F)F
InChIInChI=1S/C9H10F3N3O3S/c10-9(11,12)4-14-8(18)13-2-1-6-15-5(3-19-6)7(16)17/h3H,1-2,4H2,(H,16,17)(H2,13,14,18)
InChIKeyWAXXJBRGUHXCKS-UHFFFAOYSA-N
XLogP1.25
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374281) is 2-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is O=C(NCCc1nc(C(=O)O)cs1)NCC(F)(F)F.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WAXXJBRGUHXCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3S/c10-9(11,12)4-14-8(18)13-2-1-6-15-5(3-19-6)7(16)17/h3H,1-2,4H2,(H,16,17)(H2,13,14,18).
What are the key properties of 2-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 297.26 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).