ethyl 2-[[2-fluoro-4-(4-fluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate

C20H17F2NO4S — CID 123555481

IUPACethyl 2-[[2-fluoro-4-(4-fluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(COc2ccc(-c3ccc(F)cc3OC)cc2F)n1
InChIInChI=1S/C20H17F2NO4S/c1-3-26-20(24)16-11-28-19(23-16)10-27-17-7-4-12(8-15(17)22)14-6-5-13(21)9-18(14)25-2/h4-9,11H,3,10H2,1-2H3
InChIKeySSXNMJFCFKODND-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.85
Rot. Bonds7

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

ethyl 2-[[2-fluoro-4-(4-fluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 123555481) has the molecular formula C20H17F2NO4S and a molecular weight of 405.42 g/mol. Its IUPAC name is ethyl 2-[[2-fluoro-4-(4-fluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-fluoro-4-(4-fluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate
PubChem CID123555481
Molecular FormulaC20H17F2NO4S
Molecular Weight405.42 g/mol
Exact Mass405.08
IUPAC Nameethyl 2-[[2-fluoro-4-(4-fluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(COc2ccc(-c3ccc(F)cc3OC)cc2F)n1
InChIInChI=1S/C20H17F2NO4S/c1-3-26-20(24)16-11-28-19(23-16)10-27-17-7-4-12(8-15(17)22)14-6-5-13(21)9-18(14)25-2/h4-9,11H,3,10H2,1-2H3
InChIKeySSXNMJFCFKODND-UHFFFAOYSA-N
XLogP4.85
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-fluoro-4-(4-fluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-fluoro-4-(4-fluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate (CID 123555481) is ethyl 2-[[2-fluoro-4-(4-fluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-fluoro-4-(4-fluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-fluoro-4-(4-fluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(COc2ccc(-c3ccc(F)cc3OC)cc2F)n1.
What is the InChIKey of ethyl 2-[[2-fluoro-4-(4-fluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is SSXNMJFCFKODND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO4S/c1-3-26-20(24)16-11-28-19(23-16)10-27-17-7-4-12(8-15(17)22)14-6-5-13(21)9-18(14)25-2/h4-9,11H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[[2-fluoro-4-(4-fluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-fluoro-4-(4-fluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 405.42 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-fluoro-4-(4-fluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 123555481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).