methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate

C10H10F4N2O3S — CID 106296020

IUPACmethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCC(F)(F)C(F)F)sc1C(C)=O
InChIInChI=1S/C10H10F4N2O3S/c1-4(17)6-5(7(18)19-2)16-9(20-6)15-3-10(13,14)8(11)12/h8H,3H2,1-2H3,(H,15,16)
InChIKeyNCEFRQLQOWRSPH-UHFFFAOYSA-N
MW314.26 g/mol
LogP2.44
Rot. Bonds6

About methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate (PubChem CID 106296020) has the molecular formula C10H10F4N2O3S and a molecular weight of 314.26 g/mol. Its IUPAC name is methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate
PubChem CID106296020
Molecular FormulaC10H10F4N2O3S
Molecular Weight314.26 g/mol
Exact Mass314.03
IUPAC Namemethyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCC(F)(F)C(F)F)sc1C(C)=O
InChIInChI=1S/C10H10F4N2O3S/c1-4(17)6-5(7(18)19-2)16-9(20-6)15-3-10(13,14)8(11)12/h8H,3H2,1-2H3,(H,15,16)
InChIKeyNCEFRQLQOWRSPH-UHFFFAOYSA-N
XLogP2.44
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate (CID 106296020) is methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NCC(F)(F)C(F)F)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is NCEFRQLQOWRSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4N2O3S/c1-4(17)6-5(7(18)19-2)16-9(20-6)15-3-10(13,14)8(11)12/h8H,3H2,1-2H3,(H,15,16).
What are the key properties of methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 314.26 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106296020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).