(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

C20H16F2N2O4S — CID 16571444

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCc2cc(F)cc3c2OCOC3)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16F2N2O4S/c1-29-20-23-8-17(24(20)16-4-2-14(21)3-5-16)19(25)27-10-13-7-15(22)6-12-9-26-11-28-18(12)13/h2-8H,9-11H2,1H3
InChIKeyAZLAZTQTBOOYET-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.10
Rot. Bonds5

About (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 16571444) has the molecular formula C20H16F2N2O4S and a molecular weight of 418.42 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
PubChem CID16571444
Molecular FormulaC20H16F2N2O4S
Molecular Weight418.42 g/mol
Exact Mass418.08
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCc2cc(F)cc3c2OCOC3)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16F2N2O4S/c1-29-20-23-8-17(24(20)16-4-2-14(21)3-5-16)19(25)27-10-13-7-15(22)6-12-9-26-11-28-18(12)13/h2-8H,9-11H2,1H3
InChIKeyAZLAZTQTBOOYET-UHFFFAOYSA-N
XLogP4.10
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (CID 16571444) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is CSc1ncc(C(=O)OCc2cc(F)cc3c2OCOC3)n1-c1ccc(F)cc1.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is AZLAZTQTBOOYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O4S/c1-29-20-23-8-17(24(20)16-4-2-14(21)3-5-16)19(25)27-10-13-7-15(22)6-12-9-26-11-28-18(12)13/h2-8H,9-11H2,1H3.
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 418.42 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 16571444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).