4-methyl-2-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid

C10H12F3N3O3S — CID 63629028

IUPAC4-methyl-2-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)N(C)CC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C10H12F3N3O3S/c1-5-7(8(17)18)20-6(15-5)3-14-9(19)16(2)4-10(11,12)13/h3-4H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyQMDVRTOUYFSKLP-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.85
Rot. Bonds4

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

4-methyl-2-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 63629028) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is 4-methyl-2-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID63629028
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name4-methyl-2-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)N(C)CC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C10H12F3N3O3S/c1-5-7(8(17)18)20-6(15-5)3-14-9(19)16(2)4-10(11,12)13/h3-4H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyQMDVRTOUYFSKLP-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid (CID 63629028) is 4-methyl-2-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)N(C)CC(F)(F)F)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is QMDVRTOUYFSKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c1-5-7(8(17)18)20-6(15-5)3-14-9(19)16(2)4-10(11,12)13/h3-4H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 4-methyl-2-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 311.29 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63629028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).