(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

C20H16FN3O3S2 — CID 22830622

IUPAC(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCc2nc(-c3cccs3)oc2C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16FN3O3S2/c1-12-15(23-18(27-12)17-4-3-9-29-17)11-26-19(25)16-10-22-20(28-2)24(16)14-7-5-13(21)6-8-14/h3-10H,11H2,1-2H3
InChIKeyQNRCKRYMGLICCG-UHFFFAOYSA-N
MW429.50 g/mol
LogP5.12
Rot. Bonds6

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

(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 22830622) has the molecular formula C20H16FN3O3S2 and a molecular weight of 429.50 g/mol. Its IUPAC name is (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
PubChem CID22830622
Molecular FormulaC20H16FN3O3S2
Molecular Weight429.50 g/mol
Exact Mass429.06
IUPAC Name(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCc2nc(-c3cccs3)oc2C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16FN3O3S2/c1-12-15(23-18(27-12)17-4-3-9-29-17)11-26-19(25)16-10-22-20(28-2)24(16)14-7-5-13(21)6-8-14/h3-10H,11H2,1-2H3
InChIKeyQNRCKRYMGLICCG-UHFFFAOYSA-N
XLogP5.12
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (CID 22830622) is (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is CSc1ncc(C(=O)OCc2nc(-c3cccs3)oc2C)n1-c1ccc(F)cc1.
What is the InChIKey of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is QNRCKRYMGLICCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S2/c1-12-15(23-18(27-12)17-4-3-9-29-17)11-26-19(25)16-10-22-20(28-2)24(16)14-7-5-13(21)6-8-14/h3-10H,11H2,1-2H3.
What are the key properties of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 22830622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).