[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C18H12Cl3N3O4S — CID 2401855

IUPAC[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESO=C(COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H12Cl3N3O4S/c19-11-3-1-10(2-4-11)17-23-24-18(28-17)29-9-16(26)27-8-15(25)22-14-6-12(20)5-13(21)7-14/h1-7H,8-9H2,(H,22,25)
InChIKeyFOMKQEYCSDJQPM-UHFFFAOYSA-N
MW472.74 g/mol
LogP4.97
Rot. Bonds7

About [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 2401855) has the molecular formula C18H12Cl3N3O4S and a molecular weight of 472.74 g/mol. Its IUPAC name is [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID2401855
Molecular FormulaC18H12Cl3N3O4S
Molecular Weight472.74 g/mol
Exact Mass470.96
IUPAC Name[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESO=C(COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H12Cl3N3O4S/c19-11-3-1-10(2-4-11)17-23-24-18(28-17)29-9-16(26)27-8-15(25)22-14-6-12(20)5-13(21)7-14/h1-7H,8-9H2,(H,22,25)
InChIKeyFOMKQEYCSDJQPM-UHFFFAOYSA-N
XLogP4.97
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.74
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 2401855) is [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is O=C(COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is FOMKQEYCSDJQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3N3O4S/c19-11-3-1-10(2-4-11)17-23-24-18(28-17)29-9-16(26)27-8-15(25)22-14-6-12(20)5-13(21)7-14/h1-7H,8-9H2,(H,22,25).
What are the key properties of [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 472.74 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloroanilino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 2401855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).