5-methoxy-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrazole-4-carbaldehyde

C8H8N4O3S2 — CID 20576667

IUPAC5-methoxy-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCOc1[nH]n(-c2nnc(SC)s2)c(=O)c1C=O
InChIInChI=1S/C8H8N4O3S2/c1-15-5-4(3-13)6(14)12(11-5)7-9-10-8(16-2)17-7/h3,11H,1-2H3
InChIKeyBCAPUAYHVZEVGH-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.56
Rot. Bonds4

About 5-methoxy-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrazole-4-carbaldehyde

5-methoxy-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrazole-4-carbaldehyde (PubChem CID 20576667) has the molecular formula C8H8N4O3S2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 5-methoxy-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrazole-4-carbaldehyde
PubChem CID20576667
Molecular FormulaC8H8N4O3S2
Molecular Weight272.31 g/mol
Exact Mass272.00
IUPAC Name5-methoxy-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCOc1[nH]n(-c2nnc(SC)s2)c(=O)c1C=O
InChIInChI=1S/C8H8N4O3S2/c1-15-5-4(3-13)6(14)12(11-5)7-9-10-8(16-2)17-7/h3,11H,1-2H3
InChIKeyBCAPUAYHVZEVGH-UHFFFAOYSA-N
XLogP0.56
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-methoxy-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrazole-4-carbaldehyde (CID 20576667) is 5-methoxy-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-methoxy-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-methoxy-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrazole-4-carbaldehyde is COc1[nH]n(-c2nnc(SC)s2)c(=O)c1C=O.
What is the InChIKey of 5-methoxy-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The InChIKey is BCAPUAYHVZEVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3S2/c1-15-5-4(3-13)6(14)12(11-5)7-9-10-8(16-2)17-7/h3,11H,1-2H3.
What are the key properties of 5-methoxy-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrazole-4-carbaldehyde?
5-methoxy-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrazole-4-carbaldehyde has a molecular weight of 272.31 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxo-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 20576667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).