5-(4-oxobutyl)-1,3,4-thiadiazole-2-carboxylic acid

C7H8N2O3S — CID 22123179

IUPAC5-(4-oxobutyl)-1,3,4-thiadiazole-2-carboxylic acid
SMILESO=CCCCc1nnc(C(=O)O)s1
InChIInChI=1S/C7H8N2O3S/c10-4-2-1-3-5-8-9-6(13-5)7(11)12/h4H,1-3H2,(H,11,12)
InChIKeyOHIDEAYVTKMCSK-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.76
Rot. Bonds5

About 5-(4-oxobutyl)-1,3,4-thiadiazole-2-carboxylic acid

5-(4-oxobutyl)-1,3,4-thiadiazole-2-carboxylic acid (PubChem CID 22123179) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is 5-(4-oxobutyl)-1,3,4-thiadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-oxobutyl)-1,3,4-thiadiazole-2-carboxylic acid
PubChem CID22123179
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Name5-(4-oxobutyl)-1,3,4-thiadiazole-2-carboxylic acid
SMILESO=CCCCc1nnc(C(=O)O)s1
InChIInChI=1S/C7H8N2O3S/c10-4-2-1-3-5-8-9-6(13-5)7(11)12/h4H,1-3H2,(H,11,12)
InChIKeyOHIDEAYVTKMCSK-UHFFFAOYSA-N
XLogP0.76
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3,4-thiadiazole-2,5-dicarboxylic acid
CID 18690336
5-(4-hydroxybutyl)-1,3,4-thiadiazole-2-carboxylate
CID 22123164
5-[4-(butan-2-ylamino)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320280
hydron;pentanedial
CID 87858118
5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320288
6,19-dioxononadecanoic acid
CID 174486192
lithium;hydride;5-methyl-1,3,4-thiadiazole-2-carboxylic acid
CID 175461334
5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320299
2-amino-N-[5-[4-[5-(2-amino-2-phenylacetyl)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 123326629
5-[4-(benzylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320355
ethyl 5-(4-methylsulfonyloxybutyl)-1,3,4-thiadiazole-2-carboxylate
CID 118622139
5-[4-(cycloheptylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320144

Frequently Asked Questions

What is the IUPAC name of 5-(4-oxobutyl)-1,3,4-thiadiazole-2-carboxylic acid?
The IUPAC name of 5-(4-oxobutyl)-1,3,4-thiadiazole-2-carboxylic acid (CID 22123179) is 5-(4-oxobutyl)-1,3,4-thiadiazole-2-carboxylic acid.
What is the SMILES notation for 5-(4-oxobutyl)-1,3,4-thiadiazole-2-carboxylic acid?
The canonical SMILES for 5-(4-oxobutyl)-1,3,4-thiadiazole-2-carboxylic acid is O=CCCCc1nnc(C(=O)O)s1.
What is the InChIKey of 5-(4-oxobutyl)-1,3,4-thiadiazole-2-carboxylic acid?
The InChIKey is OHIDEAYVTKMCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c10-4-2-1-3-5-8-9-6(13-5)7(11)12/h4H,1-3H2,(H,11,12).
What are the key properties of 5-(4-oxobutyl)-1,3,4-thiadiazole-2-carboxylic acid?
5-(4-oxobutyl)-1,3,4-thiadiazole-2-carboxylic acid has a molecular weight of 200.22 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-oxobutyl)-1,3,4-thiadiazole-2-carboxylic acid is sourced from PubChem (CID 22123179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).