2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]but-2-enedioic acid

C8H7N3O5S — CID 67970968

IUPAC2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]but-2-enedioic acid
SMILESO=C(O)C=C(CC(=O)Nc1nncs1)C(=O)O
InChIInChI=1S/C8H7N3O5S/c12-5(10-8-11-9-3-17-8)1-4(7(15)16)2-6(13)14/h2-3H,1H2,(H,13,14)(H,15,16)(H,10,11,12)
InChIKeyNNOLPZIFENXTQL-UHFFFAOYSA-N
MW257.23 g/mol
LogP-0.04
Rot. Bonds5

About 2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]but-2-enedioic acid

2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]but-2-enedioic acid (PubChem CID 67970968) has the molecular formula C8H7N3O5S and a molecular weight of 257.23 g/mol. Its IUPAC name is 2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]but-2-enedioic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]but-2-enedioic acid
PubChem CID67970968
Molecular FormulaC8H7N3O5S
Molecular Weight257.23 g/mol
Exact Mass257.01
IUPAC Name2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]but-2-enedioic acid
SMILESO=C(O)C=C(CC(=O)Nc1nncs1)C(=O)O
InChIInChI=1S/C8H7N3O5S/c12-5(10-8-11-9-3-17-8)1-4(7(15)16)2-6(13)14/h2-3H,1H2,(H,13,14)(H,15,16)(H,10,11,12)
InChIKeyNNOLPZIFENXTQL-UHFFFAOYSA-N
XLogP-0.04
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.23
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]but-2-enedioic acid?
The IUPAC name of 2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]but-2-enedioic acid (CID 67970968) is 2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]but-2-enedioic acid.
What is the SMILES notation for 2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]but-2-enedioic acid?
The canonical SMILES for 2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]but-2-enedioic acid is O=C(O)C=C(CC(=O)Nc1nncs1)C(=O)O.
What is the InChIKey of 2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]but-2-enedioic acid?
The InChIKey is NNOLPZIFENXTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O5S/c12-5(10-8-11-9-3-17-8)1-4(7(15)16)2-6(13)14/h2-3H,1H2,(H,13,14)(H,15,16)(H,10,11,12).
What are the key properties of 2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]but-2-enedioic acid?
2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]but-2-enedioic acid has a molecular weight of 257.23 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]but-2-enedioic acid is sourced from PubChem (CID 67970968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).