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

C21H13Cl2NO5S2 — CID 2157238

IUPAC1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazol-5-yl]sulfanyl]ethanone
SMILESO=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl2NO5S2/c22-14-5-3-13(4-6-14)17(25)12-30-21-20(24-19(29-21)18-2-1-11-28-18)31(26,27)16-9-7-15(23)8-10-16/h1-11H,12H2
InChIKeyHUELPMOSIXWQDZ-UHFFFAOYSA-N
MW494.38 g/mol
LogP6.05
Rot. Bonds7

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

1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazol-5-yl]sulfanyl]ethanone (PubChem CID 2157238) has the molecular formula C21H13Cl2NO5S2 and a molecular weight of 494.38 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazol-5-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazol-5-yl]sulfanyl]ethanone
PubChem CID2157238
Molecular FormulaC21H13Cl2NO5S2
Molecular Weight494.38 g/mol
Exact Mass492.96
IUPAC Name1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazol-5-yl]sulfanyl]ethanone
SMILESO=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl2NO5S2/c22-14-5-3-13(4-6-14)17(25)12-30-21-20(24-19(29-21)18-2-1-11-28-18)31(26,27)16-9-7-15(23)8-10-16/h1-11H,12H2
InChIKeyHUELPMOSIXWQDZ-UHFFFAOYSA-N
XLogP6.05
TPSA90.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.38
LogP ≤ 56.05
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-[[4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazol-5-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazol-5-yl]sulfanyl]ethanone (CID 2157238) is 1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazol-5-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazol-5-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazol-5-yl]sulfanyl]ethanone is O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazol-5-yl]sulfanyl]ethanone?
The InChIKey is HUELPMOSIXWQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2NO5S2/c22-14-5-3-13(4-6-14)17(25)12-30-21-20(24-19(29-21)18-2-1-11-28-18)31(26,27)16-9-7-15(23)8-10-16/h1-11H,12H2.
What are the key properties of 1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazol-5-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazol-5-yl]sulfanyl]ethanone has a molecular weight of 494.38 g/mol, XLogP of 6.05, 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-[[4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazol-5-yl]sulfanyl]ethanone is sourced from PubChem (CID 2157238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).