4-carboxy-1,2,5-thiadiazole-3-carboxylate

C4HN2O4S- — CID 1379891

IUPAC4-carboxy-1,2,5-thiadiazole-3-carboxylate
SMILESO=C([O-])c1nsnc1C(=O)O
InChIInChI=1S/C4H2N2O4S/c7-3(8)1-2(4(9)10)6-11-5-1/h(H,7,8)(H,9,10)/p-1
InChIKeyCCKODBHYAPROLJ-UHFFFAOYSA-M
MW173.13 g/mol
LogP-1.40
Rot. Bonds2

About 4-carboxy-1,2,5-thiadiazole-3-carboxylate

4-carboxy-1,2,5-thiadiazole-3-carboxylate (PubChem CID 1379891) has the molecular formula C4HN2O4S- and a molecular weight of 173.13 g/mol. Its IUPAC name is 4-carboxy-1,2,5-thiadiazole-3-carboxylate.

Molecular Properties

Compound Name4-carboxy-1,2,5-thiadiazole-3-carboxylate
PubChem CID1379891
Molecular FormulaC4HN2O4S-
Molecular Weight173.13 g/mol
Exact Mass172.97
IUPAC Name4-carboxy-1,2,5-thiadiazole-3-carboxylate
SMILESO=C([O-])c1nsnc1C(=O)O
InChIInChI=1S/C4H2N2O4S/c7-3(8)1-2(4(9)10)6-11-5-1/h(H,7,8)(H,9,10)/p-1
InChIKeyCCKODBHYAPROLJ-UHFFFAOYSA-M
XLogP-1.40
TPSA103.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.13
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,2,5-thiadiazole-3,4-dicarboxylic acid;hydrate
CID 21216192
4-(hydrazinecarbonyl)-1,2,5-thiadiazole-3-carboxylic acid
CID 154100974
4-(methylamino)-1,2,5-thiadiazole-3-carboxylate
CID 5098937
4-[(1S,2S)-2-carboxy-1,2-dihydroxyethyl]-1,2,5-thiadiazole-3-carboxylic acid
CID 7034936
4-[2-[2-[(4-carboxy-1,2,5-thiadiazol-3-yl)amino]ethyldisulfanyl]ethylamino]-1,2,5-thiadiazole-3-carboxylic acid
CID 3742434
dilithium;hydron;pyrazine-2,3,5,6-tetracarboxylate;hexahydrate
CID 139086700
2,1,3-benzothiadiazole-5,6-dicarboxylic acid
CID 66611827
1,2,5-thiadiazole-3-carboxylate
CID 6984397
2,5-dichloro-1,3-thiazole-4-carboxylate
CID 19986180
magnesium;carbonic acid;hydrogen carbonate
CID 174626115
triacontamagnesium;carbonic acid;triacontacarbonate
CID 173337540
trimagnesium;hydrogen carbonate;dicarbonate
CID 173153250

Frequently Asked Questions

What is the IUPAC name of 4-carboxy-1,2,5-thiadiazole-3-carboxylate?
The IUPAC name of 4-carboxy-1,2,5-thiadiazole-3-carboxylate (CID 1379891) is 4-carboxy-1,2,5-thiadiazole-3-carboxylate.
What is the SMILES notation for 4-carboxy-1,2,5-thiadiazole-3-carboxylate?
The canonical SMILES for 4-carboxy-1,2,5-thiadiazole-3-carboxylate is O=C([O-])c1nsnc1C(=O)O.
What is the InChIKey of 4-carboxy-1,2,5-thiadiazole-3-carboxylate?
The InChIKey is CCKODBHYAPROLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H2N2O4S/c7-3(8)1-2(4(9)10)6-11-5-1/h(H,7,8)(H,9,10)/p-1.
What are the key properties of 4-carboxy-1,2,5-thiadiazole-3-carboxylate?
4-carboxy-1,2,5-thiadiazole-3-carboxylate has a molecular weight of 173.13 g/mol, XLogP of -1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-1,2,5-thiadiazole-3-carboxylate is sourced from PubChem (CID 1379891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).