methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate

C10H12F3N3O3S — CID 3654903

IUPACmethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate
SMILESCCC(=O)NC(Nc1nccs1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C10H12F3N3O3S/c1-3-6(17)15-9(7(18)19-2,10(11,12)13)16-8-14-4-5-20-8/h4-5H,3H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyGODGBHYZGBEZLT-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.51
Rot. Bonds5

About methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate

methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate (PubChem CID 3654903) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate
PubChem CID3654903
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Namemethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate
SMILESCCC(=O)NC(Nc1nccs1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C10H12F3N3O3S/c1-3-6(17)15-9(7(18)19-2,10(11,12)13)16-8-14-4-5-20-8/h4-5H,3H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyGODGBHYZGBEZLT-UHFFFAOYSA-N
XLogP1.51
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3,3,3-trifluoro-2-((isopropoxycarbonyl)amino)-2-(thiazol-2-ylamino)propanoate
CID 658005
Methyl 3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propionylamino)propanoate
CID 5103390
Ethyl 2-oxo-2-(1,3-thiazol-2-ylamino)acetate
CID 1714008
Methyl 3,3,3-trifluoro-2-methoxy-2-(1,3-thiazol-2-ylamino)propanoate
CID 3237066
Ethyl 3,3,3-trifluoro-2-(propoxycarbonylamino)-2-(1,3-thiazol-2-ylamino)propanoate
CID 2729812
N-[1,1,1,3,3,3-hexafluoro-2-(1,3-thiazol-2-ylamino)propan-2-yl]acetamide
CID 538728
Ethyl 3,3,3-trifluoro-2-(pentanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate
CID 607184
Ethyl 2,2,2-trifluoro-1-(1,3-thiazol-2-ylamino)-1-(trifluoromethyl)ethylcarbamate
CID 2264258
Methyl 2-(acetylamino)-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate
CID 24776168
N-(1,3-thiazol-2-yl)-2-(trifluoromethylsulfanyl)propanamide
CID 45883975
N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid
CID 175690170
N-(1,3-thiazol-2-yl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 175756631

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate (CID 3654903) is methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate is CCC(=O)NC(Nc1nccs1)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate?
The InChIKey is GODGBHYZGBEZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c1-3-6(17)15-9(7(18)19-2,10(11,12)13)16-8-14-4-5-20-8/h4-5H,3H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate?
methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate has a molecular weight of 311.29 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(1,3-thiazol-2-ylamino)propanoate is sourced from PubChem (CID 3654903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).