ethyl 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,3-thiazole-2-carboxylate

C18H12F6N2O3S — CID 44572601

IUPACethyl 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)cs1
InChIInChI=1S/C18H12F6N2O3S/c1-2-28-16(27)15-25-9(8-30-15)7-29-12-6-13(18(22,23)24)26-14-10(12)4-3-5-11(14)17(19,20)21/h3-6,8H,2,7H2,1H3
InChIKeyLOWBCUUQKTWUOR-UHFFFAOYSA-N
MW450.36 g/mol
LogP5.48
Rot. Bonds5

About ethyl 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,3-thiazole-2-carboxylate

ethyl 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,3-thiazole-2-carboxylate (PubChem CID 44572601) has the molecular formula C18H12F6N2O3S and a molecular weight of 450.36 g/mol. Its IUPAC name is ethyl 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,3-thiazole-2-carboxylate
PubChem CID44572601
Molecular FormulaC18H12F6N2O3S
Molecular Weight450.36 g/mol
Exact Mass450.05
IUPAC Nameethyl 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)cs1
InChIInChI=1S/C18H12F6N2O3S/c1-2-28-16(27)15-25-9(8-30-15)7-29-12-6-13(18(22,23)24)26-14-10(12)4-3-5-11(14)17(19,20)21/h3-6,8H,2,7H2,1H3
InChIKeyLOWBCUUQKTWUOR-UHFFFAOYSA-N
XLogP5.48
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,3-thiazole-2-carboxylate (CID 44572601) is ethyl 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)cs1.
What is the InChIKey of ethyl 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,3-thiazole-2-carboxylate?
The InChIKey is LOWBCUUQKTWUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N2O3S/c1-2-28-16(27)15-25-9(8-30-15)7-29-12-6-13(18(22,23)24)26-14-10(12)4-3-5-11(14)17(19,20)21/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,3-thiazole-2-carboxylate has a molecular weight of 450.36 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 44572601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).