2,3-dihydroxybenzoic acid;tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)

C19H24N12O13S6 — CID 139145084

IUPAC2,3-dihydroxybenzoic acid;tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)
SMILESCC(=O)Nc1nnc(S(N)(=O)=O)s1.CC(=O)Nc1nnc(S(N)(=O)=O)s1.CC(=O)Nc1nnc(S(N)(=O)=O)s1.O=C(O)c1cccc(O)c1O
InChIInChI=1S/C7H6O4.3C4H6N4O3S2/c8-5-3-1-2-4(6(5)9)7(10)11;3*1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1-3,8-9H,(H,10,11);3*1H3,(H2,5,10,11)(H,6,7,9)
InChIKeyYEPBIBNZZBFWOL-UHFFFAOYSA-N
MW820.87 g/mol
LogP-1.77
Rot. Bonds7

About 2,3-dihydroxybenzoic acid;tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)

2,3-dihydroxybenzoic acid;tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide) (PubChem CID 139145084) has the molecular formula C19H24N12O13S6 and a molecular weight of 820.87 g/mol. Its IUPAC name is 2,3-dihydroxybenzoic acid;tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide).

Molecular Properties

Compound Name2,3-dihydroxybenzoic acid;tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)
PubChem CID139145084
Molecular FormulaC19H24N12O13S6
Molecular Weight820.87 g/mol
Exact Mass819.99
IUPAC Name2,3-dihydroxybenzoic acid;tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)
SMILESCC(=O)Nc1nnc(S(N)(=O)=O)s1.CC(=O)Nc1nnc(S(N)(=O)=O)s1.CC(=O)Nc1nnc(S(N)(=O)=O)s1.O=C(O)c1cccc(O)c1O
InChIInChI=1S/C7H6O4.3C4H6N4O3S2/c8-5-3-1-2-4(6(5)9)7(10)11;3*1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1-3,8-9H,(H,10,11);3*1H3,(H2,5,10,11)(H,6,7,9)
InChIKeyYEPBIBNZZBFWOL-UHFFFAOYSA-N
XLogP-1.77
TPSA422.88 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.87
LogP ≤ 5-1.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybenzoic acid;tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)?
The IUPAC name of 2,3-dihydroxybenzoic acid;tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide) (CID 139145084) is 2,3-dihydroxybenzoic acid;tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide).
What is the SMILES notation for 2,3-dihydroxybenzoic acid;tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)?
The canonical SMILES for 2,3-dihydroxybenzoic acid;tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide) is CC(=O)Nc1nnc(S(N)(=O)=O)s1.CC(=O)Nc1nnc(S(N)(=O)=O)s1.CC(=O)Nc1nnc(S(N)(=O)=O)s1.O=C(O)c1cccc(O)c1O.
What is the InChIKey of 2,3-dihydroxybenzoic acid;tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)?
The InChIKey is YEPBIBNZZBFWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4.3C4H6N4O3S2/c8-5-3-1-2-4(6(5)9)7(10)11;3*1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1-3,8-9H,(H,10,11);3*1H3,(H2,5,10,11)(H,6,7,9).
What are the key properties of 2,3-dihydroxybenzoic acid;tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)?
2,3-dihydroxybenzoic acid;tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide) has a molecular weight of 820.87 g/mol, XLogP of -1.77, 7 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybenzoic acid;tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide) is sourced from PubChem (CID 139145084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).