2-(thiadiazol-5-ylcarbamoylamino)butanedioic acid

C7H8N4O5S — CID 114913271

IUPAC2-(thiadiazol-5-ylcarbamoylamino)butanedioic acid
SMILESO=C(O)CC(NC(=O)Nc1cnns1)C(=O)O
InChIInChI=1S/C7H8N4O5S/c12-5(13)1-3(6(14)15)9-7(16)10-4-2-8-11-17-4/h2-3H,1H2,(H,12,13)(H,14,15)(H2,9,10,16)
InChIKeyFQCVZLITIBXVPE-UHFFFAOYSA-N
MW260.23 g/mol
LogP-0.41
Rot. Bonds5

About 2-(thiadiazol-5-ylcarbamoylamino)butanedioic acid

2-(thiadiazol-5-ylcarbamoylamino)butanedioic acid (PubChem CID 114913271) has the molecular formula C7H8N4O5S and a molecular weight of 260.23 g/mol. Its IUPAC name is 2-(thiadiazol-5-ylcarbamoylamino)butanedioic acid.

Molecular Properties

Compound Name2-(thiadiazol-5-ylcarbamoylamino)butanedioic acid
PubChem CID114913271
Molecular FormulaC7H8N4O5S
Molecular Weight260.23 g/mol
Exact Mass260.02
IUPAC Name2-(thiadiazol-5-ylcarbamoylamino)butanedioic acid
SMILESO=C(O)CC(NC(=O)Nc1cnns1)C(=O)O
InChIInChI=1S/C7H8N4O5S/c12-5(13)1-3(6(14)15)9-7(16)10-4-2-8-11-17-4/h2-3H,1H2,(H,12,13)(H,14,15)(H2,9,10,16)
InChIKeyFQCVZLITIBXVPE-UHFFFAOYSA-N
XLogP-0.41
TPSA141.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(1,2,3-Thiadiazol-5-yl)ureidoacetic acid
CID 114913165
(2R)-3-hydroxy-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid
CID 104982984
(2R)-2-(thiadiazol-5-ylcarbamoylamino)butanedioic acid
CID 104982987
(2S,3R)-3-hydroxy-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid
CID 104982989
(2R)-4-methylsulfanyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid
CID 104982992
(2S)-3-methyl-2-(thiadiazol-5-ylcarbamoylamino)pentanoic acid
CID 104982993
(2S)-3-methyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid
CID 104982994
(2S)-3-hydroxy-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid
CID 104982995
(2R)-3-methyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid
CID 104982997
(2S)-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid
CID 104983000
(2S)-4-methylsulfanyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid
CID 104983003
(2R)-4-methyl-2-(thiadiazol-5-ylcarbamoylamino)pentanoic acid
CID 104983004

Frequently Asked Questions

What is the IUPAC name of 2-(thiadiazol-5-ylcarbamoylamino)butanedioic acid?
The IUPAC name of 2-(thiadiazol-5-ylcarbamoylamino)butanedioic acid (CID 114913271) is 2-(thiadiazol-5-ylcarbamoylamino)butanedioic acid.
What is the SMILES notation for 2-(thiadiazol-5-ylcarbamoylamino)butanedioic acid?
The canonical SMILES for 2-(thiadiazol-5-ylcarbamoylamino)butanedioic acid is O=C(O)CC(NC(=O)Nc1cnns1)C(=O)O.
What is the InChIKey of 2-(thiadiazol-5-ylcarbamoylamino)butanedioic acid?
The InChIKey is FQCVZLITIBXVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O5S/c12-5(13)1-3(6(14)15)9-7(16)10-4-2-8-11-17-4/h2-3H,1H2,(H,12,13)(H,14,15)(H2,9,10,16).
What are the key properties of 2-(thiadiazol-5-ylcarbamoylamino)butanedioic acid?
2-(thiadiazol-5-ylcarbamoylamino)butanedioic acid has a molecular weight of 260.23 g/mol, XLogP of -0.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiadiazol-5-ylcarbamoylamino)butanedioic acid is sourced from PubChem (CID 114913271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).