[2-(3-fluorophenyl)-2-oxoethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate

C17H19FN2O3S — CID 8676857

IUPAC[2-(3-fluorophenyl)-2-oxoethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
SMILESCC(C)CCNc1nc(C(=O)OCC(=O)c2cccc(F)c2)cs1
InChIInChI=1S/C17H19FN2O3S/c1-11(2)6-7-19-17-20-14(10-24-17)16(22)23-9-15(21)12-4-3-5-13(18)8-12/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,19,20)
InChIKeyLOTQZQWJQXMTTC-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.78
Rot. Bonds8

About [2-(3-fluorophenyl)-2-oxoethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate

[2-(3-fluorophenyl)-2-oxoethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate (PubChem CID 8676857) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-2-oxoethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-2-oxoethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
PubChem CID8676857
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Name[2-(3-fluorophenyl)-2-oxoethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
SMILESCC(C)CCNc1nc(C(=O)OCC(=O)c2cccc(F)c2)cs1
InChIInChI=1S/C17H19FN2O3S/c1-11(2)6-7-19-17-20-14(10-24-17)16(22)23-9-15(21)12-4-3-5-13(18)8-12/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,19,20)
InChIKeyLOTQZQWJQXMTTC-UHFFFAOYSA-N
XLogP3.78
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate (CID 8676857) is [2-(3-fluorophenyl)-2-oxoethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(3-fluorophenyl)-2-oxoethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(3-fluorophenyl)-2-oxoethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate is CC(C)CCNc1nc(C(=O)OCC(=O)c2cccc(F)c2)cs1.
What is the InChIKey of [2-(3-fluorophenyl)-2-oxoethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is LOTQZQWJQXMTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c1-11(2)6-7-19-17-20-14(10-24-17)16(22)23-9-15(21)12-4-3-5-13(18)8-12/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,19,20).
What are the key properties of [2-(3-fluorophenyl)-2-oxoethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate?
[2-(3-fluorophenyl)-2-oxoethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-2-oxoethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8676857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).