4-(4-chlorophenyl)sulfonyl-5-[(4-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-1,3-oxazole

C20H13ClFNO4S2 — CID 2157232

IUPAC4-(4-chlorophenyl)sulfonyl-5-[(4-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-1,3-oxazole
SMILESO=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccco2)oc1SCc1ccc(F)cc1
InChIInChI=1S/C20H13ClFNO4S2/c21-14-5-9-16(10-6-14)29(24,25)19-20(27-18(23-19)17-2-1-11-26-17)28-12-13-3-7-15(22)8-4-13/h1-11H,12H2
InChIKeyHMQKHGHCACYDGB-UHFFFAOYSA-N
MW449.91 g/mol
LogP5.85
Rot. Bonds6

About 4-(4-chlorophenyl)sulfonyl-5-[(4-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-1,3-oxazole

4-(4-chlorophenyl)sulfonyl-5-[(4-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-1,3-oxazole (PubChem CID 2157232) has the molecular formula C20H13ClFNO4S2 and a molecular weight of 449.91 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-5-[(4-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-5-[(4-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-1,3-oxazole
PubChem CID2157232
Molecular FormulaC20H13ClFNO4S2
Molecular Weight449.91 g/mol
Exact Mass449.00
IUPAC Name4-(4-chlorophenyl)sulfonyl-5-[(4-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-1,3-oxazole
SMILESO=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccco2)oc1SCc1ccc(F)cc1
InChIInChI=1S/C20H13ClFNO4S2/c21-14-5-9-16(10-6-14)29(24,25)19-20(27-18(23-19)17-2-1-11-26-17)28-12-13-3-7-15(22)8-4-13/h1-11H,12H2
InChIKeyHMQKHGHCACYDGB-UHFFFAOYSA-N
XLogP5.85
TPSA73.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-5-[(4-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-1,3-oxazole?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-5-[(4-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-1,3-oxazole (CID 2157232) is 4-(4-chlorophenyl)sulfonyl-5-[(4-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-1,3-oxazole.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-5-[(4-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-1,3-oxazole?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-5-[(4-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-1,3-oxazole is O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccco2)oc1SCc1ccc(F)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-5-[(4-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-1,3-oxazole?
The InChIKey is HMQKHGHCACYDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFNO4S2/c21-14-5-9-16(10-6-14)29(24,25)19-20(27-18(23-19)17-2-1-11-26-17)28-12-13-3-7-15(22)8-4-13/h1-11H,12H2.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-5-[(4-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-1,3-oxazole?
4-(4-chlorophenyl)sulfonyl-5-[(4-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-1,3-oxazole has a molecular weight of 449.91 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-5-[(4-fluorophenyl)methylsulfanyl]-2-(furan-2-yl)-1,3-oxazole is sourced from PubChem (CID 2157232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).