2-[[5-(pyridin-3-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C9H8N4O4S3 — CID 61283970

IUPAC2-[[5-(pyridin-3-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NS(=O)(=O)c2cccnc2)s1
InChIInChI=1S/C9H8N4O4S3/c14-7(15)5-18-9-12-11-8(19-9)13-20(16,17)6-2-1-3-10-4-6/h1-4H,5H2,(H,11,13)(H,14,15)
InChIKeyNKRPHWWUIOPGFF-UHFFFAOYSA-N
MW332.39 g/mol
LogP0.91
Rot. Bonds6

About 2-[[5-(pyridin-3-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(pyridin-3-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 61283970) has the molecular formula C9H8N4O4S3 and a molecular weight of 332.39 g/mol. Its IUPAC name is 2-[[5-(pyridin-3-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(pyridin-3-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID61283970
Molecular FormulaC9H8N4O4S3
Molecular Weight332.39 g/mol
Exact Mass331.97
IUPAC Name2-[[5-(pyridin-3-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NS(=O)(=O)c2cccnc2)s1
InChIInChI=1S/C9H8N4O4S3/c14-7(15)5-18-9-12-11-8(19-9)13-20(16,17)6-2-1-3-10-4-6/h1-4H,5H2,(H,11,13)(H,14,15)
InChIKeyNKRPHWWUIOPGFF-UHFFFAOYSA-N
XLogP0.91
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(pyridin-3-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(pyridin-3-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(pyridin-3-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 61283970) is 2-[[5-(pyridin-3-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(pyridin-3-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(pyridin-3-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(NS(=O)(=O)c2cccnc2)s1.
What is the InChIKey of 2-[[5-(pyridin-3-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is NKRPHWWUIOPGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4S3/c14-7(15)5-18-9-12-11-8(19-9)13-20(16,17)6-2-1-3-10-4-6/h1-4H,5H2,(H,11,13)(H,14,15).
What are the key properties of 2-[[5-(pyridin-3-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(pyridin-3-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 332.39 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(pyridin-3-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61283970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).