2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone

C18H15ClN2O3S — CID 1134678

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C18H15ClN2O3S/c1-12-2-4-13(5-3-12)16(22)11-25-18-21-20-17(24-18)10-23-15-8-6-14(19)7-9-15/h2-9H,10-11H2,1H3
InChIKeyVNLMFXZWGFBMJJ-UHFFFAOYSA-N
MW374.85 g/mol
LogP4.59
Rot. Bonds7

About 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone

2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 1134678) has the molecular formula C18H15ClN2O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID1134678
Molecular FormulaC18H15ClN2O3S
Molecular Weight374.85 g/mol
Exact Mass374.05
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C18H15ClN2O3S/c1-12-2-4-13(5-3-12)16(22)11-25-18-21-20-17(24-18)10-23-15-8-6-14(19)7-9-15/h2-9H,10-11H2,1H3
InChIKeyVNLMFXZWGFBMJJ-UHFFFAOYSA-N
XLogP4.59
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone (CID 1134678) is 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is VNLMFXZWGFBMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3S/c1-12-2-4-13(5-3-12)16(22)11-25-18-21-20-17(24-18)10-23-15-8-6-14(19)7-9-15/h2-9H,10-11H2,1H3.
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 374.85 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 1134678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).