methyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate

C10H11F3N2O3S2 — CID 106433864

IUPACmethyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCCSC(F)(F)F)sc1C(C)=O
InChIInChI=1S/C10H11F3N2O3S2/c1-5(16)7-6(8(17)18-2)15-9(20-7)14-3-4-19-10(11,12)13/h3-4H2,1-2H3,(H,14,15)
InChIKeyZSEUOVDMVSZDDB-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.80
Rot. Bonds6

About methyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate (PubChem CID 106433864) has the molecular formula C10H11F3N2O3S2 and a molecular weight of 328.34 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate
PubChem CID106433864
Molecular FormulaC10H11F3N2O3S2
Molecular Weight328.34 g/mol
Exact Mass328.02
IUPAC Namemethyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCCSC(F)(F)F)sc1C(C)=O
InChIInChI=1S/C10H11F3N2O3S2/c1-5(16)7-6(8(17)18-2)15-9(20-7)14-3-4-19-10(11,12)13/h3-4H2,1-2H3,(H,14,15)
InChIKeyZSEUOVDMVSZDDB-UHFFFAOYSA-N
XLogP2.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate (CID 106433864) is methyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NCCSC(F)(F)F)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is ZSEUOVDMVSZDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3S2/c1-5(16)7-6(8(17)18-2)15-9(20-7)14-3-4-19-10(11,12)13/h3-4H2,1-2H3,(H,14,15).
What are the key properties of methyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 328.34 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106433864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).