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

C10H12F3N3O3S — CID 63629373

IUPAC4-methyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)NCCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C10H12F3N3O3S/c1-5-7(8(17)18)20-6(16-5)4-15-9(19)14-3-2-10(11,12)13/h2-4H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyKUMHFCVQFODDTA-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.90
Rot. Bonds5

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

4-methyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 63629373) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is 4-methyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID63629373
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name4-methyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)NCCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C10H12F3N3O3S/c1-5-7(8(17)18)20-6(16-5)4-15-9(19)14-3-2-10(11,12)13/h2-4H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyKUMHFCVQFODDTA-UHFFFAOYSA-N
XLogP1.90
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid (CID 63629373) is 4-methyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)NCCC(F)(F)F)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is KUMHFCVQFODDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c1-5-7(8(17)18)20-6(16-5)4-15-9(19)14-3-2-10(11,12)13/h2-4H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 4-methyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 311.29 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63629373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).