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

C20H17F2NO4S — CID 67256625

IUPACethyl 2-[difluoro-[4-(2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(F)(F)Oc2ccc(-c3ccccc3OC)cc2)n1
InChIInChI=1S/C20H17F2NO4S/c1-3-26-18(24)16-12-28-19(23-16)20(21,22)27-14-10-8-13(9-11-14)15-6-4-5-7-17(15)25-2/h4-12H,3H2,1-2H3
InChIKeyCCUXMGLQEQGFLC-UHFFFAOYSA-N
MW405.42 g/mol
LogP5.12
Rot. Bonds7

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

ethyl 2-[difluoro-[4-(2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 67256625) has the molecular formula C20H17F2NO4S and a molecular weight of 405.42 g/mol. Its IUPAC name is ethyl 2-[difluoro-[4-(2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[difluoro-[4-(2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate
PubChem CID67256625
Molecular FormulaC20H17F2NO4S
Molecular Weight405.42 g/mol
Exact Mass405.08
IUPAC Nameethyl 2-[difluoro-[4-(2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(F)(F)Oc2ccc(-c3ccccc3OC)cc2)n1
InChIInChI=1S/C20H17F2NO4S/c1-3-26-18(24)16-12-28-19(23-16)20(21,22)27-14-10-8-13(9-11-14)15-6-4-5-7-17(15)25-2/h4-12H,3H2,1-2H3
InChIKeyCCUXMGLQEQGFLC-UHFFFAOYSA-N
XLogP5.12
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[difluoro-[4-(2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[difluoro-[4-(2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate (CID 67256625) is ethyl 2-[difluoro-[4-(2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[difluoro-[4-(2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[difluoro-[4-(2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C(F)(F)Oc2ccc(-c3ccccc3OC)cc2)n1.
What is the InChIKey of ethyl 2-[difluoro-[4-(2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is CCUXMGLQEQGFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO4S/c1-3-26-18(24)16-12-28-19(23-16)20(21,22)27-14-10-8-13(9-11-14)15-6-4-5-7-17(15)25-2/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 2-[difluoro-[4-(2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[difluoro-[4-(2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 405.42 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[difluoro-[4-(2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 67256625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).