5-(4-hydroxybutyl)-1,3,4-thiadiazole-2-carboxylate

C7H9N2O3S- — CID 22123164

IUPAC5-(4-hydroxybutyl)-1,3,4-thiadiazole-2-carboxylate
SMILESO=C([O-])c1nnc(CCCCO)s1
InChIInChI=1S/C7H10N2O3S/c10-4-2-1-3-5-8-9-6(13-5)7(11)12/h10H,1-4H2,(H,11,12)/p-1
InChIKeyVGIIUJGNIGOEFB-UHFFFAOYSA-M
MW201.23 g/mol
LogP-0.78
Rot. Bonds5

About 5-(4-hydroxybutyl)-1,3,4-thiadiazole-2-carboxylate

5-(4-hydroxybutyl)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 22123164) has the molecular formula C7H9N2O3S- and a molecular weight of 201.23 g/mol. Its IUPAC name is 5-(4-hydroxybutyl)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Name5-(4-hydroxybutyl)-1,3,4-thiadiazole-2-carboxylate
PubChem CID22123164
Molecular FormulaC7H9N2O3S-
Molecular Weight201.23 g/mol
Exact Mass201.03
IUPAC Name5-(4-hydroxybutyl)-1,3,4-thiadiazole-2-carboxylate
SMILESO=C([O-])c1nnc(CCCCO)s1
InChIInChI=1S/C7H10N2O3S/c10-4-2-1-3-5-8-9-6(13-5)7(11)12/h10H,1-4H2,(H,11,12)/p-1
InChIKeyVGIIUJGNIGOEFB-UHFFFAOYSA-M
XLogP-0.78
TPSA86.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-oxobutyl)-1,3,4-thiadiazole-2-carboxylic acid
CID 22123179
methyl 2-[5-(3-hydroxypropyl)-1,3,4-thiadiazol-2-yl]acetate
CID 54241391
potassium 5-chloro-1,3,4-thiadiazole-2-carboxylate
CID 133062797
ethyl 5-(4-methylsulfonyloxybutyl)-1,3,4-thiadiazole-2-carboxylate
CID 118622139
3-hydroxy-N-[5-[4-[5-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(hydroxymethyl)-2-methylpropanamide
CID 74982484
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-bromo-1,3-thiazol-2-yl)pentan-1-ol
CID 86191561
2-bromo-5-nonyl-1,3,4-thiadiazole
CID 65426621
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
N-[5-(6-hydroxyhexyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 139460953
N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4629599
N-(5-pentyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 2197904

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybutyl)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of 5-(4-hydroxybutyl)-1,3,4-thiadiazole-2-carboxylate (CID 22123164) is 5-(4-hydroxybutyl)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for 5-(4-hydroxybutyl)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for 5-(4-hydroxybutyl)-1,3,4-thiadiazole-2-carboxylate is O=C([O-])c1nnc(CCCCO)s1.
What is the InChIKey of 5-(4-hydroxybutyl)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is VGIIUJGNIGOEFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10N2O3S/c10-4-2-1-3-5-8-9-6(13-5)7(11)12/h10H,1-4H2,(H,11,12)/p-1.
What are the key properties of 5-(4-hydroxybutyl)-1,3,4-thiadiazole-2-carboxylate?
5-(4-hydroxybutyl)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 201.23 g/mol, XLogP of -0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybutyl)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 22123164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).