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

C9H9F3N2O3S — CID 63630321

IUPAC4-methyl-2-[(3,3,3-trifluoropropanoylamino)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)CC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C9H9F3N2O3S/c1-4-7(8(16)17)18-6(14-4)3-13-5(15)2-9(10,11)12/h2-3H2,1H3,(H,13,15)(H,16,17)
InChIKeyORZWQMAYQKFEIM-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.72
Rot. Bonds4

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

4-methyl-2-[(3,3,3-trifluoropropanoylamino)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 63630321) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is 4-methyl-2-[(3,3,3-trifluoropropanoylamino)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(3,3,3-trifluoropropanoylamino)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID63630321
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Name4-methyl-2-[(3,3,3-trifluoropropanoylamino)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)CC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C9H9F3N2O3S/c1-4-7(8(16)17)18-6(14-4)3-13-5(15)2-9(10,11)12/h2-3H2,1H3,(H,13,15)(H,16,17)
InChIKeyORZWQMAYQKFEIM-UHFFFAOYSA-N
XLogP1.72
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3,3,3-trifluoropropanoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[(3,3,3-trifluoropropanoylamino)methyl]-1,3-thiazole-5-carboxylic acid (CID 63630321) is 4-methyl-2-[(3,3,3-trifluoropropanoylamino)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(3,3,3-trifluoropropanoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(3,3,3-trifluoropropanoylamino)methyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)CC(F)(F)F)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[(3,3,3-trifluoropropanoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is ORZWQMAYQKFEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c1-4-7(8(16)17)18-6(14-4)3-13-5(15)2-9(10,11)12/h2-3H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-methyl-2-[(3,3,3-trifluoropropanoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[(3,3,3-trifluoropropanoylamino)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 282.24 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3,3,3-trifluoropropanoylamino)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63630321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).