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

C9H10F3N3O3S — CID 66374280

IUPAC2-[1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NCC(F)(F)F)c1nc(C(=O)O)cs1
InChIInChI=1S/C9H10F3N3O3S/c1-4(6-15-5(2-19-6)7(16)17)14-8(18)13-3-9(10,11)12/h2,4H,3H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyDISVQBTYPXFSFN-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.76
Rot. Bonds4

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

2-[1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374280) has the molecular formula C9H10F3N3O3S and a molecular weight of 297.26 g/mol. Its IUPAC name is 2-[1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374280
Molecular FormulaC9H10F3N3O3S
Molecular Weight297.26 g/mol
Exact Mass297.04
IUPAC Name2-[1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NCC(F)(F)F)c1nc(C(=O)O)cs1
InChIInChI=1S/C9H10F3N3O3S/c1-4(6-15-5(2-19-6)7(16)17)14-8(18)13-3-9(10,11)12/h2,4H,3H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyDISVQBTYPXFSFN-UHFFFAOYSA-N
XLogP1.76
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374280) is 2-[1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)NCC(F)(F)F)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DISVQBTYPXFSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3S/c1-4(6-15-5(2-19-6)7(16)17)14-8(18)13-3-9(10,11)12/h2,4H,3H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-[1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 297.26 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).