ethyl 2-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate

C19H14F3NO3S — CID 58293931

IUPACethyl 2-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(COc2ccc(-c3cc(F)c(F)cc3F)cc2)n1
InChIInChI=1S/C19H14F3NO3S/c1-2-25-19(24)17-10-27-18(23-17)9-26-12-5-3-11(4-6-12)13-7-15(21)16(22)8-14(13)20/h3-8,10H,2,9H2,1H3
InChIKeyZDZDQQBKVIBUNL-UHFFFAOYSA-N
MW393.39 g/mol
LogP4.98
Rot. Bonds6

About ethyl 2-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 58293931) has the molecular formula C19H14F3NO3S and a molecular weight of 393.39 g/mol. Its IUPAC name is ethyl 2-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate
PubChem CID58293931
Molecular FormulaC19H14F3NO3S
Molecular Weight393.39 g/mol
Exact Mass393.06
IUPAC Nameethyl 2-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(COc2ccc(-c3cc(F)c(F)cc3F)cc2)n1
InChIInChI=1S/C19H14F3NO3S/c1-2-25-19(24)17-10-27-18(23-17)9-26-12-5-3-11(4-6-12)13-7-15(21)16(22)8-14(13)20/h3-8,10H,2,9H2,1H3
InChIKeyZDZDQQBKVIBUNL-UHFFFAOYSA-N
XLogP4.98
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate (CID 58293931) is ethyl 2-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(COc2ccc(-c3cc(F)c(F)cc3F)cc2)n1.
What is the InChIKey of ethyl 2-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ZDZDQQBKVIBUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO3S/c1-2-25-19(24)17-10-27-18(23-17)9-26-12-5-3-11(4-6-12)13-7-15(21)16(22)8-14(13)20/h3-8,10H,2,9H2,1H3.
What are the key properties of ethyl 2-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 393.39 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58293931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).