1,3,4-thiadiazole-2,5-dicarboxylic acid

C4H2N2O4S — CID 18690336

IUPAC1,3,4-thiadiazole-2,5-dicarboxylic acid
SMILESO=C(O)c1nnc(C(=O)O)s1
InChIInChI=1S/C4H2N2O4S/c7-3(8)1-5-6-2(11-1)4(9)10/h(H,7,8)(H,9,10)
InChIKeyYSYREXIRVFDLPZ-UHFFFAOYSA-N
MW174.14 g/mol
LogP-0.07
Rot. Bonds2

About 1,3,4-thiadiazole-2,5-dicarboxylic acid

1,3,4-thiadiazole-2,5-dicarboxylic acid (PubChem CID 18690336) has the molecular formula C4H2N2O4S and a molecular weight of 174.14 g/mol. Its IUPAC name is 1,3,4-thiadiazole-2,5-dicarboxylic acid.

Molecular Properties

Compound Name1,3,4-thiadiazole-2,5-dicarboxylic acid
PubChem CID18690336
Molecular FormulaC4H2N2O4S
Molecular Weight174.14 g/mol
Exact Mass173.97
IUPAC Name1,3,4-thiadiazole-2,5-dicarboxylic acid
SMILESO=C(O)c1nnc(C(=O)O)s1
InChIInChI=1S/C4H2N2O4S/c7-3(8)1-5-6-2(11-1)4(9)10/h(H,7,8)(H,9,10)
InChIKeyYSYREXIRVFDLPZ-UHFFFAOYSA-N
XLogP-0.07
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.14
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3,4-thiadiazole-2,5-dicarboxylic acid?
The IUPAC name of 1,3,4-thiadiazole-2,5-dicarboxylic acid (CID 18690336) is 1,3,4-thiadiazole-2,5-dicarboxylic acid.
What is the SMILES notation for 1,3,4-thiadiazole-2,5-dicarboxylic acid?
The canonical SMILES for 1,3,4-thiadiazole-2,5-dicarboxylic acid is O=C(O)c1nnc(C(=O)O)s1.
What is the InChIKey of 1,3,4-thiadiazole-2,5-dicarboxylic acid?
The InChIKey is YSYREXIRVFDLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N2O4S/c7-3(8)1-5-6-2(11-1)4(9)10/h(H,7,8)(H,9,10).
What are the key properties of 1,3,4-thiadiazole-2,5-dicarboxylic acid?
1,3,4-thiadiazole-2,5-dicarboxylic acid has a molecular weight of 174.14 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-thiadiazole-2,5-dicarboxylic acid is sourced from PubChem (CID 18690336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).