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

C21H17FN2O3S2 — CID 16603660

IUPAC2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole
SMILESCOc1ccc(-c2nc(CSc3ncc(-c4ccc(F)cc4)o3)cs2)cc1OC
InChIInChI=1S/C21H17FN2O3S2/c1-25-17-8-5-14(9-18(17)26-2)20-24-16(11-28-20)12-29-21-23-10-19(27-21)13-3-6-15(22)7-4-13/h3-11H,12H2,1-2H3
InChIKeyQPFJQTJIJSAENK-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.91
Rot. Bonds7

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

2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole (PubChem CID 16603660) has the molecular formula C21H17FN2O3S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole
PubChem CID16603660
Molecular FormulaC21H17FN2O3S2
Molecular Weight428.51 g/mol
Exact Mass428.07
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole
SMILESCOc1ccc(-c2nc(CSc3ncc(-c4ccc(F)cc4)o3)cs2)cc1OC
InChIInChI=1S/C21H17FN2O3S2/c1-25-17-8-5-14(9-18(17)26-2)20-24-16(11-28-20)12-29-21-23-10-19(27-21)13-3-6-15(22)7-4-13/h3-11H,12H2,1-2H3
InChIKeyQPFJQTJIJSAENK-UHFFFAOYSA-N
XLogP5.91
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole (CID 16603660) is 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole is COc1ccc(-c2nc(CSc3ncc(-c4ccc(F)cc4)o3)cs2)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole?
The InChIKey is QPFJQTJIJSAENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S2/c1-25-17-8-5-14(9-18(17)26-2)20-24-16(11-28-20)12-29-21-23-10-19(27-21)13-3-6-15(22)7-4-13/h3-11H,12H2,1-2H3.
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole?
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole has a molecular weight of 428.51 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole is sourced from PubChem (CID 16603660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).