1-(4-chlorophenyl)-2-[[2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]sulfanyl]ethanone

C22H16ClNO5S2 — CID 2157213

IUPAC1-(4-chlorophenyl)-2-[[2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]sulfanyl]ethanone
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16ClNO5S2/c1-14-4-10-17(11-5-14)31(26,27)21-22(29-20(24-21)19-3-2-12-28-19)30-13-18(25)15-6-8-16(23)9-7-15/h2-12H,13H2,1H3
InChIKeyYKKOHRUBAMCGFI-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.70
Rot. Bonds7

About 1-(4-chlorophenyl)-2-[[2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]sulfanyl]ethanone (PubChem CID 2157213) has the molecular formula C22H16ClNO5S2 and a molecular weight of 473.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]sulfanyl]ethanone
PubChem CID2157213
Molecular FormulaC22H16ClNO5S2
Molecular Weight473.96 g/mol
Exact Mass473.02
IUPAC Name1-(4-chlorophenyl)-2-[[2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]sulfanyl]ethanone
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16ClNO5S2/c1-14-4-10-17(11-5-14)31(26,27)21-22(29-20(24-21)19-3-2-12-28-19)30-13-18(25)15-6-8-16(23)9-7-15/h2-12H,13H2,1H3
InChIKeyYKKOHRUBAMCGFI-UHFFFAOYSA-N
XLogP5.70
TPSA90.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]sulfanyl]ethanone (CID 2157213) is 1-(4-chlorophenyl)-2-[[2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]sulfanyl]ethanone is Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]sulfanyl]ethanone?
The InChIKey is YKKOHRUBAMCGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO5S2/c1-14-4-10-17(11-5-14)31(26,27)21-22(29-20(24-21)19-3-2-12-28-19)30-13-18(25)15-6-8-16(23)9-7-15/h2-12H,13H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]sulfanyl]ethanone has a molecular weight of 473.96 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]sulfanyl]ethanone is sourced from PubChem (CID 2157213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).