2-[2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

C10H12F3N3O3S — CID 66375071

IUPAC2-[2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C10H12F3N3O3S/c1-16(5-10(11,12)13)9(19)14-3-2-7-15-6(4-20-7)8(17)18/h4H,2-3,5H2,1H3,(H,14,19)(H,17,18)
InChIKeyROUHATNMDWLWNZ-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.59
Rot. Bonds5

About 2-[2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66375071) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-[2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66375071
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name2-[2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C10H12F3N3O3S/c1-16(5-10(11,12)13)9(19)14-3-2-7-15-6(4-20-7)8(17)18/h4H,2-3,5H2,1H3,(H,14,19)(H,17,18)
InChIKeyROUHATNMDWLWNZ-UHFFFAOYSA-N
XLogP1.59
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66375071) is 2-[2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is CN(CC(F)(F)F)C(=O)NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ROUHATNMDWLWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c1-16(5-10(11,12)13)9(19)14-3-2-7-15-6(4-20-7)8(17)18/h4H,2-3,5H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 311.29 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66375071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).