ethyl 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylate

C23H21F2NO5S — CID 58541398

IUPACethyl 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(CC(=O)Cc2cc(F)ccc2Oc2c(F)cccc2OC)nc1C
InChIInChI=1S/C23H21F2NO5S/c1-4-30-23(28)22-13(2)26-20(32-22)12-16(27)11-14-10-15(24)8-9-18(14)31-21-17(25)6-5-7-19(21)29-3/h5-10H,4,11-12H2,1-3H3
InChIKeyDIVMPRANSLYIAZ-UHFFFAOYSA-N
MW461.49 g/mol
LogP5.06
Rot. Bonds9

About ethyl 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 58541398) has the molecular formula C23H21F2NO5S and a molecular weight of 461.49 g/mol. Its IUPAC name is ethyl 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID58541398
Molecular FormulaC23H21F2NO5S
Molecular Weight461.49 g/mol
Exact Mass461.11
IUPAC Nameethyl 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(CC(=O)Cc2cc(F)ccc2Oc2c(F)cccc2OC)nc1C
InChIInChI=1S/C23H21F2NO5S/c1-4-30-23(28)22-13(2)26-20(32-22)12-16(27)11-14-10-15(24)8-9-18(14)31-21-17(25)6-5-7-19(21)29-3/h5-10H,4,11-12H2,1-3H3
InChIKeyDIVMPRANSLYIAZ-UHFFFAOYSA-N
XLogP5.06
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(3-Fluoro-4-methoxyphenyl)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7681446
[2-(3,4-Dimethoxyphenyl)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954519
Ethyl 4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 17951796
Methyl 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate
CID 22727993
2-[3-[5-Fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58541133
2-[2-[3-[2-(2-Fluoro-6-methoxyphenoxy)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
CID 58541135
2-[2-[3-[2-(2,3-Dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
CID 58541151
Methyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate
CID 58541152
2-[2-[3-[5-Fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
CID 58541234
4-[2-[3-[5-Fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoic acid
CID 58541300
Methyl 5-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxopentanoate
CID 58541360
Methyl 4-[2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxobutanoate
CID 58541382

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 58541398) is ethyl 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(CC(=O)Cc2cc(F)ccc2Oc2c(F)cccc2OC)nc1C.
What is the InChIKey of ethyl 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DIVMPRANSLYIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO5S/c1-4-30-23(28)22-13(2)26-20(32-22)12-16(27)11-14-10-15(24)8-9-18(14)31-21-17(25)6-5-7-19(21)29-3/h5-10H,4,11-12H2,1-3H3.
What are the key properties of ethyl 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 461.49 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 58541398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).