2-oxo-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanesulfonic acid

C4H5N3O4S3 — CID 20524197

IUPAC2-oxo-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C4H5N3O4S3/c8-2(1-14(9,10)11)5-3-6-7-4(12)13-3/h1H2,(H,7,12)(H,5,6,8)(H,9,10,11)
InChIKeyLBADUTLJPPQLEQ-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.03
Rot. Bonds3

About 2-oxo-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanesulfonic acid

2-oxo-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanesulfonic acid (PubChem CID 20524197) has the molecular formula C4H5N3O4S3 and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-oxo-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-oxo-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanesulfonic acid
PubChem CID20524197
Molecular FormulaC4H5N3O4S3
Molecular Weight255.30 g/mol
Exact Mass254.94
IUPAC Name2-oxo-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C4H5N3O4S3/c8-2(1-14(9,10)11)5-3-6-7-4(12)13-3/h1H2,(H,7,12)(H,5,6,8)(H,9,10,11)
InChIKeyLBADUTLJPPQLEQ-UHFFFAOYSA-N
XLogP0.03
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanesulfonic acid?
The IUPAC name of 2-oxo-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanesulfonic acid (CID 20524197) is 2-oxo-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-oxo-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanesulfonic acid?
The canonical SMILES for 2-oxo-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanesulfonic acid is O=C(CS(=O)(=O)O)Nc1n[nH]c(=S)s1.
What is the InChIKey of 2-oxo-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanesulfonic acid?
The InChIKey is LBADUTLJPPQLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O4S3/c8-2(1-14(9,10)11)5-3-6-7-4(12)13-3/h1H2,(H,7,12)(H,5,6,8)(H,9,10,11).
What are the key properties of 2-oxo-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanesulfonic acid?
2-oxo-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanesulfonic acid has a molecular weight of 255.30 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanesulfonic acid is sourced from PubChem (CID 20524197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).