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

C21H16ClNO4S2 — CID 2157236

IUPAC4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3-oxazole
SMILESCc1ccc(CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H16ClNO4S2/c1-14-4-6-15(7-5-14)13-28-21-20(23-19(27-21)18-3-2-12-26-18)29(24,25)17-10-8-16(22)9-11-17/h2-12H,13H2,1H3
InChIKeyGAXSOSQVOBYCKI-UHFFFAOYSA-N
MW445.95 g/mol
LogP6.02
Rot. Bonds6

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

4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3-oxazole (PubChem CID 2157236) has the molecular formula C21H16ClNO4S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3-oxazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3-oxazole
PubChem CID2157236
Molecular FormulaC21H16ClNO4S2
Molecular Weight445.95 g/mol
Exact Mass445.02
IUPAC Name4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3-oxazole
SMILESCc1ccc(CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H16ClNO4S2/c1-14-4-6-15(7-5-14)13-28-21-20(23-19(27-21)18-3-2-12-26-18)29(24,25)17-10-8-16(22)9-11-17/h2-12H,13H2,1H3
InChIKeyGAXSOSQVOBYCKI-UHFFFAOYSA-N
XLogP6.02
TPSA73.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 56.02
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-2-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3-oxazole?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3-oxazole (CID 2157236) is 4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3-oxazole.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3-oxazole?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3-oxazole is Cc1ccc(CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3-oxazole?
The InChIKey is GAXSOSQVOBYCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO4S2/c1-14-4-6-15(7-5-14)13-28-21-20(23-19(27-21)18-3-2-12-26-18)29(24,25)17-10-8-16(22)9-11-17/h2-12H,13H2,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3-oxazole?
4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3-oxazole has a molecular weight of 445.95 g/mol, XLogP of 6.02, 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-2-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3-oxazole is sourced from PubChem (CID 2157236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).