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

C20H17F2NO4S — CID 58294002

IUPACethyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)n1
InChIInChI=1S/C20H17F2NO4S/c1-3-26-20(24)17-11-28-19(23-17)10-27-13-6-4-12(5-7-13)14-8-15(21)16(22)9-18(14)25-2/h4-9,11H,3,10H2,1-2H3
InChIKeyPEYMQWBMBSARLZ-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.85
Rot. Bonds7

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

ethyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 58294002) has the molecular formula C20H17F2NO4S and a molecular weight of 405.42 g/mol. Its IUPAC name is ethyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate
PubChem CID58294002
Molecular FormulaC20H17F2NO4S
Molecular Weight405.42 g/mol
Exact Mass405.08
IUPAC Nameethyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)n1
InChIInChI=1S/C20H17F2NO4S/c1-3-26-20(24)17-11-28-19(23-17)10-27-13-6-4-12(5-7-13)14-8-15(21)16(22)9-18(14)25-2/h4-9,11H,3,10H2,1-2H3
InChIKeyPEYMQWBMBSARLZ-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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Related Compounds

Ethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate
CID 118712624
Ethyl 2-((4-(1,3-dithiolan-2-yl)phenoxy)methyl)thiazole-4-carboxylate
CID 2743916
4-Hydroxy-3-(2-isopropylphenyl)sulfanyl-6-[4-[(2-methylthiazol-4-yl)methoxy]phenyl]pyran-2-one
CID 54719993
Ethyl 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 57385349
(2E)-3-(2-((2-methyl-1,3-thiazol-4-yl)methoxy)phenyl)prop-2-enoic acid
CID 16227573
2-(4-Methylphenoxymethyl)-1,3-thiazole-4-carbaldehyde
CID 45792128
Methyl 2-[acetyloxy-(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 12991952
Methyl 2-(2-(4-octylphenoxy)acetyl)thiazole-4-carboxylate
CID 76955631
2-[4-[(3,5-Difluorophenyl)methoxy]-2-fluorophenyl]-1,3-thiazole-4-carboxylic acid
CID 46065599
(2-Ethylphenyl) 2-methyl-1,3-thiazole-4-carboxylate
CID 86812798
Ethyl 4-[2'-(trifluoromethoxy)-1,1'-biphenyl-3-yl]-1,3-thiazole-2-carboxylate
CID 11486197
2-(2'-Trifluoromethoxy-biphenyl-4-yloxymethyl)-thiazole-4-carboxylic acid
CID 11646888

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate (CID 58294002) is ethyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)n1.
What is the InChIKey of ethyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is PEYMQWBMBSARLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO4S/c1-3-26-20(24)17-11-28-19(23-17)10-27-13-6-4-12(5-7-13)14-8-15(21)16(22)9-18(14)25-2/h4-9,11H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[4-(4,5-difluoro-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-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58294002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).