2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid;trifluoromethylbenzene

C14H13F3N2O3S — CID 88598154

IUPAC2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid;trifluoromethylbenzene
SMILESCC(C(=O)O)C(=O)Nc1nccs1.FC(F)(F)c1ccccc1
InChIInChI=1S/C7H5F3.C7H8N2O3S/c8-7(9,10)6-4-2-1-3-5-6;1-4(6(11)12)5(10)9-7-8-2-3-13-7/h1-5H;2-4H,1H3,(H,11,12)(H,8,9,10)
InChIKeyVFDXSVWRPQCPJJ-UHFFFAOYSA-N
MW346.33 g/mol
LogP3.51
Rot. Bonds3

About 2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid;trifluoromethylbenzene

2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid;trifluoromethylbenzene (PubChem CID 88598154) has the molecular formula C14H13F3N2O3S and a molecular weight of 346.33 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid;trifluoromethylbenzene.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid;trifluoromethylbenzene
PubChem CID88598154
Molecular FormulaC14H13F3N2O3S
Molecular Weight346.33 g/mol
Exact Mass346.06
IUPAC Name2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid;trifluoromethylbenzene
SMILESCC(C(=O)O)C(=O)Nc1nccs1.FC(F)(F)c1ccccc1
InChIInChI=1S/C7H5F3.C7H8N2O3S/c8-7(9,10)6-4-2-1-3-5-6;1-4(6(11)12)5(10)9-7-8-2-3-13-7/h1-5H;2-4H,1H3,(H,11,12)(H,8,9,10)
InChIKeyVFDXSVWRPQCPJJ-UHFFFAOYSA-N
XLogP3.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 97038201
2-phenoxy-N-(1,3-thiazol-2-yl)propanamide
CID 4279674
2-phenyl-N-(1,3-thiazol-2-yl)butanamide
CID 2888884
2-(dimethylamino)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 47839437
N-butan-2-yl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 3420321
(2R,3R)-3-methyl-2-phenyl-N-(1,3-thiazol-2-yl)pentanamide
CID 8762760
(2R)-2-(3-fluoro-4-phenylphenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 40961510
2-[(2,2-dichloroacetyl)amino]-3-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 88696270
(2S)-2-(methylamino)-N-(1,3-thiazol-2-yl)propanamide
CID 59361268
[(1S)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl] acetate
CID 763099
2-phenyl-2-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid
CID 62489746
2-phenyl-2-pyrrol-1-yl-N-(1,3-thiazol-2-yl)acetamide
CID 52992847

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid;trifluoromethylbenzene?
The IUPAC name of 2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid;trifluoromethylbenzene (CID 88598154) is 2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid;trifluoromethylbenzene.
What is the SMILES notation for 2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid;trifluoromethylbenzene?
The canonical SMILES for 2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid;trifluoromethylbenzene is CC(C(=O)O)C(=O)Nc1nccs1.FC(F)(F)c1ccccc1.
What is the InChIKey of 2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid;trifluoromethylbenzene?
The InChIKey is VFDXSVWRPQCPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3.C7H8N2O3S/c8-7(9,10)6-4-2-1-3-5-6;1-4(6(11)12)5(10)9-7-8-2-3-13-7/h1-5H;2-4H,1H3,(H,11,12)(H,8,9,10).
What are the key properties of 2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid;trifluoromethylbenzene?
2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid;trifluoromethylbenzene has a molecular weight of 346.33 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid;trifluoromethylbenzene is sourced from PubChem (CID 88598154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).