2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole

C22H19FN2O3S2 — CID 16603650

IUPAC2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole
SMILESCCOc1ccc(-c2nc(CSc3ncc(-c4ccc(F)cc4)o3)cs2)cc1OC
InChIInChI=1S/C22H19FN2O3S2/c1-3-27-18-9-6-15(10-19(18)26-2)21-25-17(12-29-21)13-30-22-24-11-20(28-22)14-4-7-16(23)8-5-14/h4-12H,3,13H2,1-2H3
InChIKeyVBLJWFJXJUCPOS-UHFFFAOYSA-N
MW442.54 g/mol
LogP6.30
Rot. Bonds8

About 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole

2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole (PubChem CID 16603650) has the molecular formula C22H19FN2O3S2 and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole
PubChem CID16603650
Molecular FormulaC22H19FN2O3S2
Molecular Weight442.54 g/mol
Exact Mass442.08
IUPAC Name2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole
SMILESCCOc1ccc(-c2nc(CSc3ncc(-c4ccc(F)cc4)o3)cs2)cc1OC
InChIInChI=1S/C22H19FN2O3S2/c1-3-27-18-9-6-15(10-19(18)26-2)21-25-17(12-29-21)13-30-22-24-11-20(28-22)14-4-7-16(23)8-5-14/h4-12H,3,13H2,1-2H3
InChIKeyVBLJWFJXJUCPOS-UHFFFAOYSA-N
XLogP6.30
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole?
The IUPAC name of 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole (CID 16603650) is 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole.
What is the SMILES notation for 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole?
The canonical SMILES for 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole is CCOc1ccc(-c2nc(CSc3ncc(-c4ccc(F)cc4)o3)cs2)cc1OC.
What is the InChIKey of 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole?
The InChIKey is VBLJWFJXJUCPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S2/c1-3-27-18-9-6-15(10-19(18)26-2)21-25-17(12-29-21)13-30-22-24-11-20(28-22)14-4-7-16(23)8-5-14/h4-12H,3,13H2,1-2H3.
What are the key properties of 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole?
2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole has a molecular weight of 442.54 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole is sourced from PubChem (CID 16603650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).