2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C8H8F3N3O3S — CID 79798918

IUPAC2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1csc(N)n1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O3S/c1-7(5(16)17,8(9,10)11)14-4(15)3-2-18-6(12)13-3/h2H,1H3,(H2,12,13)(H,14,15)(H,16,17)
InChIKeyJGQQLTGDTUTCOR-UHFFFAOYSA-N
MW283.23 g/mol
LogP0.86
Rot. Bonds3

About 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79798918) has the molecular formula C8H8F3N3O3S and a molecular weight of 283.23 g/mol. Its IUPAC name is 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79798918
Molecular FormulaC8H8F3N3O3S
Molecular Weight283.23 g/mol
Exact Mass283.02
IUPAC Name2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1csc(N)n1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O3S/c1-7(5(16)17,8(9,10)11)14-4(15)3-2-18-6(12)13-3/h2H,1H3,(H2,12,13)(H,14,15)(H,16,17)
InChIKeyJGQQLTGDTUTCOR-UHFFFAOYSA-N
XLogP0.86
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798228
2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-1,3-thiazole-4-carboxamide
CID 62788446
2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-phenylpropanoic acid
CID 62789159
3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 115427982
2-amino-N-(1-hydroxypropan-2-yl)-1,3-thiazole-4-carboxamide
CID 62786815
2-amino-N-(4,4,4-trifluorobutyl)-1,3-thiazole-4-carboxamide
CID 115519247
3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
CID 79792056
3,3,3-trifluoro-2-methyl-2-[(4-methylbenzoyl)amino]propanoic acid
CID 79795388
3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid
CID 79796230
2-[(5-bromopyridine-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793016
2-benzamido-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795990
1-(2-amino-1,3-thiazol-4-yl)ethanone
CID 3111964

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79798918) is 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)c1csc(N)n1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is JGQQLTGDTUTCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O3S/c1-7(5(16)17,8(9,10)11)14-4(15)3-2-18-6(12)13-3/h2H,1H3,(H2,12,13)(H,14,15)(H,16,17).
What are the key properties of 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 283.23 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79798918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).