[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

C22H18FN3O4S — CID 16580243

IUPAC[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCOc1ccc(-c2cc(COC(=O)c3cnc(SC)n3-c3ccc(F)cc3)on2)cc1
InChIInChI=1S/C22H18FN3O4S/c1-28-17-9-3-14(4-10-17)19-11-18(30-25-19)13-29-21(27)20-12-24-22(31-2)26(20)16-7-5-15(23)6-8-16/h3-12H,13H2,1-2H3
InChIKeyRBUGRLMYUCZCDN-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.75
Rot. Bonds7

About [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 16580243) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
PubChem CID16580243
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCOc1ccc(-c2cc(COC(=O)c3cnc(SC)n3-c3ccc(F)cc3)on2)cc1
InChIInChI=1S/C22H18FN3O4S/c1-28-17-9-3-14(4-10-17)19-11-18(30-25-19)13-29-21(27)20-12-24-22(31-2)26(20)16-7-5-15(23)6-8-16/h3-12H,13H2,1-2H3
InChIKeyRBUGRLMYUCZCDN-UHFFFAOYSA-N
XLogP4.75
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18085557
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate
CID 159539835
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl carbamate
CID 46892996
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 16580445
[2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18085299
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2,3-dimethoxybenzoate
CID 17482588
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24561943
(4-acetylphenyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 16548538
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42984762
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 16572309
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 16580397
ethyl 4-(4-fluorophenyl)-6-(4-methoxyphenyl)pyridine-3-carboxylate
CID 132851457

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (CID 16580243) is [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is COc1ccc(-c2cc(COC(=O)c3cnc(SC)n3-c3ccc(F)cc3)on2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is RBUGRLMYUCZCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-28-17-9-3-14(4-10-17)19-11-18(30-25-19)13-29-21(27)20-12-24-22(31-2)26(20)16-7-5-15(23)6-8-16/h3-12H,13H2,1-2H3.
What are the key properties of [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 16580243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).