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

C10H12F3N3O3S — CID 66375070

IUPAC2-[1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)N(C)CC(F)(F)F)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H12F3N3O3S/c1-5(7-15-6(3-20-7)8(17)18)14-9(19)16(2)4-10(11,12)13/h3,5H,4H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyMINJINKFUJNBHQ-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.11
Rot. Bonds4

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

2-[1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66375070) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-[1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66375070
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name2-[1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)N(C)CC(F)(F)F)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H12F3N3O3S/c1-5(7-15-6(3-20-7)8(17)18)14-9(19)16(2)4-10(11,12)13/h3,5H,4H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyMINJINKFUJNBHQ-UHFFFAOYSA-N
XLogP2.11
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66375070) is 2-[1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)N(C)CC(F)(F)F)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MINJINKFUJNBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c1-5(7-15-6(3-20-7)8(17)18)14-9(19)16(2)4-10(11,12)13/h3,5H,4H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-[1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[[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 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66375070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).