3-methoxy-2-[(5-oxo-4H-1,2,4-thiadiazol-3-yl)methoxy]benzaldehyde

C11H10N2O4S — CID 137305428

IUPAC3-methoxy-2-[(5-oxo-4H-1,2,4-thiadiazol-3-yl)methoxy]benzaldehyde
SMILESCOc1cccc(C=O)c1OCc1nsc(=O)[nH]1
InChIInChI=1S/C11H10N2O4S/c1-16-8-4-2-3-7(5-14)10(8)17-6-9-12-11(15)18-13-9/h2-5H,6H2,1H3,(H,12,13,15)
InChIKeyJCSZFMOSQWZGDP-UHFFFAOYSA-N
MW266.28 g/mol
LogP1.23
Rot. Bonds5

About 3-methoxy-2-[(5-oxo-4H-1,2,4-thiadiazol-3-yl)methoxy]benzaldehyde

3-methoxy-2-[(5-oxo-4H-1,2,4-thiadiazol-3-yl)methoxy]benzaldehyde (PubChem CID 137305428) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is 3-methoxy-2-[(5-oxo-4H-1,2,4-thiadiazol-3-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-methoxy-2-[(5-oxo-4H-1,2,4-thiadiazol-3-yl)methoxy]benzaldehyde
PubChem CID137305428
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Name3-methoxy-2-[(5-oxo-4H-1,2,4-thiadiazol-3-yl)methoxy]benzaldehyde
SMILESCOc1cccc(C=O)c1OCc1nsc(=O)[nH]1
InChIInChI=1S/C11H10N2O4S/c1-16-8-4-2-3-7(5-14)10(8)17-6-9-12-11(15)18-13-9/h2-5H,6H2,1H3,(H,12,13,15)
InChIKeyJCSZFMOSQWZGDP-UHFFFAOYSA-N
XLogP1.23
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-[(4-chlorophenyl)methoxy]-3-methoxybenzaldehyde
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2-[(2-bromophenyl)methoxy]-3-methoxybenzaldehyde
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2-(2-fluoroethoxy)-3-methoxybenzaldehyde
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3-methoxy-2-(2-pyridin-4-ylethoxy)benzaldehyde
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2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxybenzaldehyde
CID 43524862
2-(2-formyl-6-methoxyphenoxy)acetic acid
CID 737589
2-(2-formyl-6-methoxyphenoxy)acetate
CID 6933847
2-buta-2,3-dienoxy-3-methoxybenzaldehyde
CID 25034027
2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-methoxybenzaldehyde
CID 115331924

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(5-oxo-4H-1,2,4-thiadiazol-3-yl)methoxy]benzaldehyde?
The IUPAC name of 3-methoxy-2-[(5-oxo-4H-1,2,4-thiadiazol-3-yl)methoxy]benzaldehyde (CID 137305428) is 3-methoxy-2-[(5-oxo-4H-1,2,4-thiadiazol-3-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3-methoxy-2-[(5-oxo-4H-1,2,4-thiadiazol-3-yl)methoxy]benzaldehyde?
The canonical SMILES for 3-methoxy-2-[(5-oxo-4H-1,2,4-thiadiazol-3-yl)methoxy]benzaldehyde is COc1cccc(C=O)c1OCc1nsc(=O)[nH]1.
What is the InChIKey of 3-methoxy-2-[(5-oxo-4H-1,2,4-thiadiazol-3-yl)methoxy]benzaldehyde?
The InChIKey is JCSZFMOSQWZGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-16-8-4-2-3-7(5-14)10(8)17-6-9-12-11(15)18-13-9/h2-5H,6H2,1H3,(H,12,13,15).
What are the key properties of 3-methoxy-2-[(5-oxo-4H-1,2,4-thiadiazol-3-yl)methoxy]benzaldehyde?
3-methoxy-2-[(5-oxo-4H-1,2,4-thiadiazol-3-yl)methoxy]benzaldehyde has a molecular weight of 266.28 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(5-oxo-4H-1,2,4-thiadiazol-3-yl)methoxy]benzaldehyde is sourced from PubChem (CID 137305428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).