2-[5-[2-(7-methoxyheptoxy)phenyl]thiadiazol-4-yl]benzaldehyde

C23H26N2O3S — CID 91098599

IUPAC2-[5-[2-(7-methoxyheptoxy)phenyl]thiadiazol-4-yl]benzaldehyde
SMILESCOCCCCCCCOc1ccccc1-c1snnc1-c1ccccc1C=O
InChIInChI=1S/C23H26N2O3S/c1-27-15-9-3-2-4-10-16-28-21-14-8-7-13-20(21)23-22(24-25-29-23)19-12-6-5-11-18(19)17-26/h5-8,11-14,17H,2-4,9-10,15-16H2,1H3
InChIKeyMDICUKGFBQNBIC-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.66
Rot. Bonds12

About 2-[5-[2-(7-methoxyheptoxy)phenyl]thiadiazol-4-yl]benzaldehyde

2-[5-[2-(7-methoxyheptoxy)phenyl]thiadiazol-4-yl]benzaldehyde (PubChem CID 91098599) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[5-[2-(7-methoxyheptoxy)phenyl]thiadiazol-4-yl]benzaldehyde.

Molecular Properties

Compound Name2-[5-[2-(7-methoxyheptoxy)phenyl]thiadiazol-4-yl]benzaldehyde
PubChem CID91098599
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name2-[5-[2-(7-methoxyheptoxy)phenyl]thiadiazol-4-yl]benzaldehyde
SMILESCOCCCCCCCOc1ccccc1-c1snnc1-c1ccccc1C=O
InChIInChI=1S/C23H26N2O3S/c1-27-15-9-3-2-4-10-16-28-21-14-8-7-13-20(21)23-22(24-25-29-23)19-12-6-5-11-18(19)17-26/h5-8,11-14,17H,2-4,9-10,15-16H2,1H3
InChIKeyMDICUKGFBQNBIC-UHFFFAOYSA-N
XLogP5.66
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[5-[2-(7-methoxyheptoxy)phenyl]thiadiazol-4-yl]benzaldehyde?
The IUPAC name of 2-[5-[2-(7-methoxyheptoxy)phenyl]thiadiazol-4-yl]benzaldehyde (CID 91098599) is 2-[5-[2-(7-methoxyheptoxy)phenyl]thiadiazol-4-yl]benzaldehyde.
What is the SMILES notation for 2-[5-[2-(7-methoxyheptoxy)phenyl]thiadiazol-4-yl]benzaldehyde?
The canonical SMILES for 2-[5-[2-(7-methoxyheptoxy)phenyl]thiadiazol-4-yl]benzaldehyde is COCCCCCCCOc1ccccc1-c1snnc1-c1ccccc1C=O.
What is the InChIKey of 2-[5-[2-(7-methoxyheptoxy)phenyl]thiadiazol-4-yl]benzaldehyde?
The InChIKey is MDICUKGFBQNBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-27-15-9-3-2-4-10-16-28-21-14-8-7-13-20(21)23-22(24-25-29-23)19-12-6-5-11-18(19)17-26/h5-8,11-14,17H,2-4,9-10,15-16H2,1H3.
What are the key properties of 2-[5-[2-(7-methoxyheptoxy)phenyl]thiadiazol-4-yl]benzaldehyde?
2-[5-[2-(7-methoxyheptoxy)phenyl]thiadiazol-4-yl]benzaldehyde has a molecular weight of 410.54 g/mol, XLogP of 5.66, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(7-methoxyheptoxy)phenyl]thiadiazol-4-yl]benzaldehyde is sourced from PubChem (CID 91098599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).