ethyl 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoate

C21H19Cl2NO3S — CID 54359849

IUPACethyl 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H19Cl2NO3S/c1-3-17(20(25)26-4-2)28-21-24-18(13-5-9-15(22)10-6-13)19(27-21)14-7-11-16(23)12-8-14/h5-12,17H,3-4H2,1-2H3
InChIKeyULTCIRQHJKAYCL-UHFFFAOYSA-N
MW436.36 g/mol
LogP6.75
Rot. Bonds7

About ethyl 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoate

ethyl 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoate (PubChem CID 54359849) has the molecular formula C21H19Cl2NO3S and a molecular weight of 436.36 g/mol. Its IUPAC name is ethyl 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoate
PubChem CID54359849
Molecular FormulaC21H19Cl2NO3S
Molecular Weight436.36 g/mol
Exact Mass435.05
IUPAC Nameethyl 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H19Cl2NO3S/c1-3-17(20(25)26-4-2)28-21-24-18(13-5-9-15(22)10-6-13)19(27-21)14-7-11-16(23)12-8-14/h5-12,17H,3-4H2,1-2H3
InChIKeyULTCIRQHJKAYCL-UHFFFAOYSA-N
XLogP6.75
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.36
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoate?
The IUPAC name of ethyl 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoate (CID 54359849) is ethyl 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoate is CCOC(=O)C(CC)Sc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)o1.
What is the InChIKey of ethyl 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoate?
The InChIKey is ULTCIRQHJKAYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO3S/c1-3-17(20(25)26-4-2)28-21-24-18(13-5-9-15(22)10-6-13)19(27-21)14-7-11-16(23)12-8-14/h5-12,17H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoate?
ethyl 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoate has a molecular weight of 436.36 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 54359849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).