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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Related Compounds

1-(4,5-Diphenyl-oxazol-2-ylsulfanyl)-propan-2-one
CID 700702
2-[(4,5-Diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 776898
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 3928154
2-({[2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-YL]methyl}sulfanyl)-N-[(2-chlorophenyl)methyl]acetamide
CID 4321542
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide
CID 2409321
2-((4,5-Diphenyl-1,3-oxazol-2-yl)thio)ethanamine
CID 324144
(E)-3-amino-2-[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]but-2-enenitrile
CID 6212292
2-({[2-(2-Chlorophenyl)-5-methyl-1,3-oxazol-4-YL]methyl}sulfanyl)acetic acid
CID 6624341
({[2-(3-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thio)acetic acid
CID 9551422
4,5-Diphenyl-2-(3-(piperidin-1-yl)propylthio)oxazole
CID 52948730
(E)-3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enoic acid
CID 155535843
Methyl 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoate
CID 847941

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).