methyl 5-acetyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylate

C12H15F3N2O3S — CID 106697131

IUPACmethyl 5-acetyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N(CC(F)(F)F)C(C)C)sc1C(C)=O
InChIInChI=1S/C12H15F3N2O3S/c1-6(2)17(5-12(13,14)15)11-16-8(10(19)20-4)9(21-11)7(3)18/h6H,5H2,1-4H3
InChIKeyKEMCZNNVLMELHM-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.91
Rot. Bonds5

About methyl 5-acetyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 106697131) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is methyl 5-acetyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID106697131
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Namemethyl 5-acetyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N(CC(F)(F)F)C(C)C)sc1C(C)=O
InChIInChI=1S/C12H15F3N2O3S/c1-6(2)17(5-12(13,14)15)11-16-8(10(19)20-4)9(21-11)7(3)18/h6H,5H2,1-4H3
InChIKeyKEMCZNNVLMELHM-UHFFFAOYSA-N
XLogP2.91
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylate (CID 106697131) is methyl 5-acetyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N(CC(F)(F)F)C(C)C)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is KEMCZNNVLMELHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-6(2)17(5-12(13,14)15)11-16-8(10(19)20-4)9(21-11)7(3)18/h6H,5H2,1-4H3.
What are the key properties of methyl 5-acetyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 324.32 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106697131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).