ethyl 2-[5-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3,4-thiadiazol-2-yl]acetate

C22H20F2N2O5S — CID 58541473

IUPACethyl 2-[5-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(CC(=O)Cc2cc(F)ccc2Oc2c(F)cccc2OC)s1
InChIInChI=1S/C22H20F2N2O5S/c1-3-30-21(28)12-20-26-25-19(32-20)11-15(27)10-13-9-14(23)7-8-17(13)31-22-16(24)5-4-6-18(22)29-2/h4-9H,3,10-12H2,1-2H3
InChIKeyALKMBKALVUIXJR-UHFFFAOYSA-N
MW462.47 g/mol
LogP4.08
Rot. Bonds10

About ethyl 2-[5-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3,4-thiadiazol-2-yl]acetate

ethyl 2-[5-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 58541473) has the molecular formula C22H20F2N2O5S and a molecular weight of 462.47 g/mol. Its IUPAC name is ethyl 2-[5-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3,4-thiadiazol-2-yl]acetate
PubChem CID58541473
Molecular FormulaC22H20F2N2O5S
Molecular Weight462.47 g/mol
Exact Mass462.11
IUPAC Nameethyl 2-[5-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(CC(=O)Cc2cc(F)ccc2Oc2c(F)cccc2OC)s1
InChIInChI=1S/C22H20F2N2O5S/c1-3-30-21(28)12-20-26-25-19(32-20)11-15(27)10-13-9-14(23)7-8-17(13)31-22-16(24)5-4-6-18(22)29-2/h4-9H,3,10-12H2,1-2H3
InChIKeyALKMBKALVUIXJR-UHFFFAOYSA-N
XLogP4.08
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[5-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3,4-thiadiazol-2-yl]acetate with MolForge

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Related Compounds

2-[2-[3-[2-(2-fluoro-6-methoxyphenoxy)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
CID 58541135
2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid
CID 58541411
ethyl 3-[3-(5-fluoro-2-methoxyphenyl)-2-oxopropyl]benzoate
CID 159856504
ethyl 2-[5-[[2-(2-fluorophenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
CID 3721973
methyl 6-[2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-oxohexanoate
CID 58541152
ethyl 2-[2-[[2-(2-fluoro-6-methoxyphenoxy)-5-(methanesulfonamido)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetate
CID 59732733
ethyl 2-[3-[2-(2,3-dimethoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate
CID 58541231
ethyl 3-(2-fluoro-6-methoxyphenyl)-3-oxopropanoate
CID 67112522
ethyl 2-[(5-fluoro-2-methoxyphenyl)methylamino]acetate
CID 115257355
ethyl 3-(2-fluoro-6-methoxyphenyl)propanoate
CID 134640472
1-(2,4-difluorophenyl)-3-(2-fluoro-3-methoxyphenyl)propan-2-one
CID 104793440
ethyl 3-amino-2-(2,4-difluorophenoxy)benzoate
CID 115935561

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3,4-thiadiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3,4-thiadiazol-2-yl]acetate (CID 58541473) is ethyl 2-[5-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3,4-thiadiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3,4-thiadiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3,4-thiadiazol-2-yl]acetate is CCOC(=O)Cc1nnc(CC(=O)Cc2cc(F)ccc2Oc2c(F)cccc2OC)s1.
What is the InChIKey of ethyl 2-[5-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3,4-thiadiazol-2-yl]acetate?
The InChIKey is ALKMBKALVUIXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O5S/c1-3-30-21(28)12-20-26-25-19(32-20)11-15(27)10-13-9-14(23)7-8-17(13)31-22-16(24)5-4-6-18(22)29-2/h4-9H,3,10-12H2,1-2H3.
What are the key properties of ethyl 2-[5-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3,4-thiadiazol-2-yl]acetate?
ethyl 2-[5-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 462.47 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[3-[5-fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 58541473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).