ethyl 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate

C14H11F3N2O4S — CID 2745948

IUPACethyl 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)CSc2ccc(C(F)(F)F)cn2)on1
InChIInChI=1S/C14H11F3N2O4S/c1-2-22-13(21)9-5-11(23-19-9)10(20)7-24-12-4-3-8(6-18-12)14(15,16)17/h3-6H,2,7H2,1H3
InChIKeyQMDUWWZORKDPMR-UHFFFAOYSA-N
MW360.31 g/mol
LogP3.24
Rot. Bonds6

About ethyl 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate

ethyl 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate (PubChem CID 2745948) has the molecular formula C14H11F3N2O4S and a molecular weight of 360.31 g/mol. Its IUPAC name is ethyl 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate
PubChem CID2745948
Molecular FormulaC14H11F3N2O4S
Molecular Weight360.31 g/mol
Exact Mass360.04
IUPAC Nameethyl 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)CSc2ccc(C(F)(F)F)cn2)on1
InChIInChI=1S/C14H11F3N2O4S/c1-2-22-13(21)9-5-11(23-19-9)10(20)7-24-12-4-3-8(6-18-12)14(15,16)17/h3-6H,2,7H2,1H3
InChIKeyQMDUWWZORKDPMR-UHFFFAOYSA-N
XLogP3.24
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate (CID 2745948) is ethyl 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(C(=O)CSc2ccc(C(F)(F)F)cn2)on1.
What is the InChIKey of ethyl 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate?
The InChIKey is QMDUWWZORKDPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4S/c1-2-22-13(21)9-5-11(23-19-9)10(20)7-24-12-4-3-8(6-18-12)14(15,16)17/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate has a molecular weight of 360.31 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 2745948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).