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

C11H13F3N2O3S — CID 75518236

IUPAC4-methyl-2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C(C)NC(=O)CCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C11H13F3N2O3S/c1-5-8(10(18)19)20-9(16-5)6(2)15-7(17)3-4-11(12,13)14/h6H,3-4H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyQEYOVZCBBDPFGK-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.67
Rot. Bonds5

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

4-methyl-2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 75518236) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is 4-methyl-2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID75518236
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name4-methyl-2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C(C)NC(=O)CCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C11H13F3N2O3S/c1-5-8(10(18)19)20-9(16-5)6(2)15-7(17)3-4-11(12,13)14/h6H,3-4H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyQEYOVZCBBDPFGK-UHFFFAOYSA-N
XLogP2.67
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid (CID 75518236) is 4-methyl-2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(C(C)NC(=O)CCC(F)(F)F)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is QEYOVZCBBDPFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c1-5-8(10(18)19)20-9(16-5)6(2)15-7(17)3-4-11(12,13)14/h6H,3-4H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 4-methyl-2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 310.30 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 75518236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).