2-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C11H14F3N3O3S — CID 63628510

IUPAC2-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCN(CC(F)(F)F)C(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C11H14F3N3O3S/c1-3-17(5-11(12,13)14)10(20)15-4-7-16-6(2)8(21-7)9(18)19/h3-5H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyKWKNVOLNIJDUHD-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.24
Rot. Bonds5

About 2-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63628510) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is 2-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID63628510
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Name2-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCN(CC(F)(F)F)C(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C11H14F3N3O3S/c1-3-17(5-11(12,13)14)10(20)15-4-7-16-6(2)8(21-7)9(18)19/h3-5H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyKWKNVOLNIJDUHD-UHFFFAOYSA-N
XLogP2.24
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 63628510) is 2-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCN(CC(F)(F)F)C(=O)NCc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is KWKNVOLNIJDUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-3-17(5-11(12,13)14)10(20)15-4-7-16-6(2)8(21-7)9(18)19/h3-5H2,1-2H3,(H,15,20)(H,18,19).
What are the key properties of 2-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 325.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63628510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).