3-methoxy-2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde

C18H16N2O4S — CID 23010010

IUPAC3-methoxy-2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde
SMILESCOc1cccc(C=O)c1OCCSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C18H16N2O4S/c1-22-15-9-5-8-14(12-21)16(15)23-10-11-25-18-20-19-17(24-18)13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3
InChIKeyKMAQAGXXPPZCER-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.73
Rot. Bonds8

About 3-methoxy-2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde

3-methoxy-2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde (PubChem CID 23010010) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-methoxy-2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-methoxy-2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde
PubChem CID23010010
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name3-methoxy-2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde
SMILESCOc1cccc(C=O)c1OCCSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C18H16N2O4S/c1-22-15-9-5-8-14(12-21)16(15)23-10-11-25-18-20-19-17(24-18)13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3
InChIKeyKMAQAGXXPPZCER-UHFFFAOYSA-N
XLogP3.73
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde?
The IUPAC name of 3-methoxy-2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde (CID 23010010) is 3-methoxy-2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde.
What is the SMILES notation for 3-methoxy-2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde?
The canonical SMILES for 3-methoxy-2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde is COc1cccc(C=O)c1OCCSc1nnc(-c2ccccc2)o1.
What is the InChIKey of 3-methoxy-2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde?
The InChIKey is KMAQAGXXPPZCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-22-15-9-5-8-14(12-21)16(15)23-10-11-25-18-20-19-17(24-18)13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3.
What are the key properties of 3-methoxy-2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde?
3-methoxy-2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde has a molecular weight of 356.40 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde is sourced from PubChem (CID 23010010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).