(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidate

C12H16N12O9S6-2 — CID 159960480

IUPAC(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidate
SMILESCC(=O)Nc1nnc(S(N)(=O)=O)s1.CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.CC([O-])=Nc1nnc(S(N)(=O)=O)s1
InChIInChI=1S/3C4H6N4O3S2/c3*1-2(9)6-3-7-8-4(12-3)13(5,10)11/h2*1H3,(H2,5,10,11)(H,6,7,9);1H3,(H3,5,6,7,9,10,11)/p-2
InChIKeyFSRINNSEGGFCHY-UHFFFAOYSA-L
MW664.74 g/mol
LogP-2.02
Rot. Bonds6

About (5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidate

(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidate (PubChem CID 159960480) has the molecular formula C12H16N12O9S6-2 and a molecular weight of 664.74 g/mol. Its IUPAC name is (5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidate.

Molecular Properties

Compound Name(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidate
PubChem CID159960480
Molecular FormulaC12H16N12O9S6-2
Molecular Weight664.74 g/mol
Exact Mass663.95
IUPAC Name(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidate
SMILESCC(=O)Nc1nnc(S(N)(=O)=O)s1.CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.CC([O-])=Nc1nnc(S(N)(=O)=O)s1
InChIInChI=1S/3C4H6N4O3S2/c3*1-2(9)6-3-7-8-4(12-3)13(5,10)11/h2*1H3,(H2,5,10,11)(H,6,7,9);1H3,(H3,5,6,7,9,10,11)/p-2
InChIKeyFSRINNSEGGFCHY-UHFFFAOYSA-L
XLogP-2.02
TPSA349.22 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.74
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide
CID 24906315
2,3-dihydroxybenzoic acid;tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)
CID 139145084
(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid
CID 123430728
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CID 67465587
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CID 70477919
tris(6-methyl-1H-pyridin-2-one);tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)
CID 139049939
2,2-diamino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CID 130452184
(2S)-2-amino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide
CID 18642236
6-methyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 146247386
4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide
CID 127048994
[2-oxo-2-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]ethyl]azanium bromide
CID 15041395
3-chloro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54476371

Frequently Asked Questions

What is the IUPAC name of (5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidate?
The IUPAC name of (5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidate (CID 159960480) is (5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidate.
What is the SMILES notation for (5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidate?
The canonical SMILES for (5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidate is CC(=O)Nc1nnc(S(N)(=O)=O)s1.CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.CC([O-])=Nc1nnc(S(N)(=O)=O)s1.
What is the InChIKey of (5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidate?
The InChIKey is FSRINNSEGGFCHY-UHFFFAOYSA-L. The full InChI is InChI=1S/3C4H6N4O3S2/c3*1-2(9)6-3-7-8-4(12-3)13(5,10)11/h2*1H3,(H2,5,10,11)(H,6,7,9);1H3,(H3,5,6,7,9,10,11)/p-2.
What are the key properties of (5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidate?
(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidate has a molecular weight of 664.74 g/mol, XLogP of -2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidate is sourced from PubChem (CID 159960480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).