ethyl 5-(oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

C12H15F3N2O3S — CID 135324244

IUPACethyl 5-(oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)sc1NC1CCCOC1
InChIInChI=1S/C12H15F3N2O3S/c1-2-20-10(18)8-9(16-7-4-3-5-19-6-7)21-11(17-8)12(13,14)15/h7,16H,2-6H2,1H3
InChIKeyNPIYEMRVOMVJFR-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.93
Rot. Bonds4

About ethyl 5-(oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

ethyl 5-(oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (PubChem CID 135324244) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is ethyl 5-(oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
PubChem CID135324244
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Nameethyl 5-(oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)sc1NC1CCCOC1
InChIInChI=1S/C12H15F3N2O3S/c1-2-20-10(18)8-9(16-7-4-3-5-19-6-7)21-11(17-8)12(13,14)15/h7,16H,2-6H2,1H3
InChIKeyNPIYEMRVOMVJFR-UHFFFAOYSA-N
XLogP2.93
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (CID 135324244) is ethyl 5-(oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C(F)(F)F)sc1NC1CCCOC1.
What is the InChIKey of ethyl 5-(oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is NPIYEMRVOMVJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-2-20-10(18)8-9(16-7-4-3-5-19-6-7)21-11(17-8)12(13,14)15/h7,16H,2-6H2,1H3.
What are the key properties of ethyl 5-(oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
ethyl 5-(oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 324.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 135324244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).