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

C9H10F3N3O3S — CID 63628498

IUPAC4-methyl-2-[(2,2,2-trifluoroethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)NCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C9H10F3N3O3S/c1-4-6(7(16)17)19-5(15-4)2-13-8(18)14-3-9(10,11)12/h2-3H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyVNPOWTIJSJIRMC-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.51
Rot. Bonds4

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

4-methyl-2-[(2,2,2-trifluoroethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 63628498) has the molecular formula C9H10F3N3O3S and a molecular weight of 297.26 g/mol. Its IUPAC name is 4-methyl-2-[(2,2,2-trifluoroethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(2,2,2-trifluoroethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID63628498
Molecular FormulaC9H10F3N3O3S
Molecular Weight297.26 g/mol
Exact Mass297.04
IUPAC Name4-methyl-2-[(2,2,2-trifluoroethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)NCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C9H10F3N3O3S/c1-4-6(7(16)17)19-5(15-4)2-13-8(18)14-3-9(10,11)12/h2-3H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyVNPOWTIJSJIRMC-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2,2,2-trifluoroethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[(2,2,2-trifluoroethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid (CID 63628498) is 4-methyl-2-[(2,2,2-trifluoroethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(2,2,2-trifluoroethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(2,2,2-trifluoroethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)NCC(F)(F)F)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[(2,2,2-trifluoroethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is VNPOWTIJSJIRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3S/c1-4-6(7(16)17)19-5(15-4)2-13-8(18)14-3-9(10,11)12/h2-3H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 4-methyl-2-[(2,2,2-trifluoroethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[(2,2,2-trifluoroethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 297.26 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2,2,2-trifluoroethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63628498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).