5-butylsulfanyl-4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole

C20H20FNO3S2 — CID 2157066

IUPAC5-butylsulfanyl-4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
SMILESCCCCSc1oc(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3S2/c1-3-4-13-26-20-19(27(23,24)17-11-9-16(21)10-12-17)22-18(25-20)15-7-5-14(2)6-8-15/h5-12H,3-4,13H2,1-2H3
InChIKeyZHODLUGCNZGWGT-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.51
Rot. Bonds7

About 5-butylsulfanyl-4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole

5-butylsulfanyl-4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole (PubChem CID 2157066) has the molecular formula C20H20FNO3S2 and a molecular weight of 405.52 g/mol. Its IUPAC name is 5-butylsulfanyl-4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-butylsulfanyl-4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
PubChem CID2157066
Molecular FormulaC20H20FNO3S2
Molecular Weight405.52 g/mol
Exact Mass405.09
IUPAC Name5-butylsulfanyl-4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
SMILESCCCCSc1oc(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3S2/c1-3-4-13-26-20-19(27(23,24)17-11-9-16(21)10-12-17)22-18(25-20)15-7-5-14(2)6-8-15/h5-12H,3-4,13H2,1-2H3
InChIKeyZHODLUGCNZGWGT-UHFFFAOYSA-N
XLogP5.51
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole?
The IUPAC name of 5-butylsulfanyl-4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole (CID 2157066) is 5-butylsulfanyl-4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 5-butylsulfanyl-4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole?
The canonical SMILES for 5-butylsulfanyl-4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole is CCCCSc1oc(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 5-butylsulfanyl-4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole?
The InChIKey is ZHODLUGCNZGWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3S2/c1-3-4-13-26-20-19(27(23,24)17-11-9-16(21)10-12-17)22-18(25-20)15-7-5-14(2)6-8-15/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 5-butylsulfanyl-4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole?
5-butylsulfanyl-4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole has a molecular weight of 405.52 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 2157066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).