5-amino-1,3,4-thiadiazole-2-sulfonamide;4-oxo-5-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pentanoic acid

C9H13N7O7S4 — CID 159473324

IUPAC5-amino-1,3,4-thiadiazole-2-sulfonamide;4-oxo-5-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pentanoic acid
SMILESNS(=O)(=O)c1nnc(CC(=O)CCC(=O)O)s1.Nc1nnc(S(N)(=O)=O)s1
InChIInChI=1S/C7H9N3O5S2.C2H4N4O2S2/c8-17(14,15)7-10-9-5(16-7)3-4(11)1-2-6(12)13;3-1-5-6-2(9-1)10(4,7)8/h1-3H2,(H,12,13)(H2,8,14,15);(H2,3,5)(H2,4,7,8)
InChIKeyLWBLIKMXFNAPOP-UHFFFAOYSA-N
MW459.51 g/mol
LogP-2.07
Rot. Bonds7

About 5-amino-1,3,4-thiadiazole-2-sulfonamide;4-oxo-5-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pentanoic acid

5-amino-1,3,4-thiadiazole-2-sulfonamide;4-oxo-5-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pentanoic acid (PubChem CID 159473324) has the molecular formula C9H13N7O7S4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 5-amino-1,3,4-thiadiazole-2-sulfonamide;4-oxo-5-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-amino-1,3,4-thiadiazole-2-sulfonamide;4-oxo-5-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pentanoic acid
PubChem CID159473324
Molecular FormulaC9H13N7O7S4
Molecular Weight459.51 g/mol
Exact Mass458.98
IUPAC Name5-amino-1,3,4-thiadiazole-2-sulfonamide;4-oxo-5-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pentanoic acid
SMILESNS(=O)(=O)c1nnc(CC(=O)CCC(=O)O)s1.Nc1nnc(S(N)(=O)=O)s1
InChIInChI=1S/C7H9N3O5S2.C2H4N4O2S2/c8-17(14,15)7-10-9-5(16-7)3-4(11)1-2-6(12)13;3-1-5-6-2(9-1)10(4,7)8/h1-3H2,(H,12,13)(H2,8,14,15);(H2,3,5)(H2,4,7,8)
InChIKeyLWBLIKMXFNAPOP-UHFFFAOYSA-N
XLogP-2.07
TPSA252.27 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 5-2.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1,3,4-thiadiazole-2-sulfonamide;4-oxo-5-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pentanoic acid?
The IUPAC name of 5-amino-1,3,4-thiadiazole-2-sulfonamide;4-oxo-5-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pentanoic acid (CID 159473324) is 5-amino-1,3,4-thiadiazole-2-sulfonamide;4-oxo-5-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pentanoic acid.
What is the SMILES notation for 5-amino-1,3,4-thiadiazole-2-sulfonamide;4-oxo-5-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pentanoic acid?
The canonical SMILES for 5-amino-1,3,4-thiadiazole-2-sulfonamide;4-oxo-5-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pentanoic acid is NS(=O)(=O)c1nnc(CC(=O)CCC(=O)O)s1.Nc1nnc(S(N)(=O)=O)s1.
What is the InChIKey of 5-amino-1,3,4-thiadiazole-2-sulfonamide;4-oxo-5-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pentanoic acid?
The InChIKey is LWBLIKMXFNAPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O5S2.C2H4N4O2S2/c8-17(14,15)7-10-9-5(16-7)3-4(11)1-2-6(12)13;3-1-5-6-2(9-1)10(4,7)8/h1-3H2,(H,12,13)(H2,8,14,15);(H2,3,5)(H2,4,7,8).
What are the key properties of 5-amino-1,3,4-thiadiazole-2-sulfonamide;4-oxo-5-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pentanoic acid?
5-amino-1,3,4-thiadiazole-2-sulfonamide;4-oxo-5-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pentanoic acid has a molecular weight of 459.51 g/mol, XLogP of -2.07, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,3,4-thiadiazole-2-sulfonamide;4-oxo-5-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pentanoic acid is sourced from PubChem (CID 159473324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).