1-(5-chloro-2-methoxyphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C19H17ClN2O5S — CID 645171

IUPAC1-(5-chloro-2-methoxyphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccccc1OCc1nnc(SCC(=O)c2cc(Cl)ccc2OC)o1
InChIInChI=1S/C19H17ClN2O5S/c1-24-15-8-7-12(20)9-13(15)14(23)11-28-19-22-21-18(27-19)10-26-17-6-4-3-5-16(17)25-2/h3-9H,10-11H2,1-2H3
InChIKeyDXXCQKDBZPLXDA-UHFFFAOYSA-N
MW420.87 g/mol
LogP4.29
Rot. Bonds9

About 1-(5-chloro-2-methoxyphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(5-chloro-2-methoxyphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 645171) has the molecular formula C19H17ClN2O5S and a molecular weight of 420.87 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID645171
Molecular FormulaC19H17ClN2O5S
Molecular Weight420.87 g/mol
Exact Mass420.05
IUPAC Name1-(5-chloro-2-methoxyphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccccc1OCc1nnc(SCC(=O)c2cc(Cl)ccc2OC)o1
InChIInChI=1S/C19H17ClN2O5S/c1-24-15-8-7-12(20)9-13(15)14(23)11-28-19-22-21-18(27-19)10-26-17-6-4-3-5-16(17)25-2/h3-9H,10-11H2,1-2H3
InChIKeyDXXCQKDBZPLXDA-UHFFFAOYSA-N
XLogP4.29
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 645171) is 1-(5-chloro-2-methoxyphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1ccccc1OCc1nnc(SCC(=O)c2cc(Cl)ccc2OC)o1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is DXXCQKDBZPLXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5S/c1-24-15-8-7-12(20)9-13(15)14(23)11-28-19-22-21-18(27-19)10-26-17-6-4-3-5-16(17)25-2/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(5-chloro-2-methoxyphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 420.87 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 645171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).