sodium 4-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-thiadiazol-2-yl]amino]benzenesulfonate

C25H21N4NaO5S2 — CID 21178091

IUPACsodium 4-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-thiadiazol-2-yl]amino]benzenesulfonate
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCCCc1nnc(Nc2ccc(S(=O)(=O)[O-])cc2)s1.[Na+]
InChIInChI=1S/C25H22N4O5S2.Na/c30-23-19-8-4-6-16-7-5-9-20(22(16)19)24(31)29(23)15-3-1-2-10-21-27-28-25(35-21)26-17-11-13-18(14-12-17)36(32,33)34;/h4-9,11-14H,1-3,10,15H2,(H,26,28)(H,32,33,34);/q;+1/p-1
InChIKeyOMLKOIDGTSCDID-UHFFFAOYSA-M
MW544.59 g/mol
LogP1.35
Rot. Bonds9

About sodium 4-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-thiadiazol-2-yl]amino]benzenesulfonate

sodium 4-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-thiadiazol-2-yl]amino]benzenesulfonate (PubChem CID 21178091) has the molecular formula C25H21N4NaO5S2 and a molecular weight of 544.59 g/mol. Its IUPAC name is sodium 4-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-thiadiazol-2-yl]amino]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-thiadiazol-2-yl]amino]benzenesulfonate
PubChem CID21178091
Molecular FormulaC25H21N4NaO5S2
Molecular Weight544.59 g/mol
Exact Mass544.09
IUPAC Namesodium 4-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-thiadiazol-2-yl]amino]benzenesulfonate
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCCCc1nnc(Nc2ccc(S(=O)(=O)[O-])cc2)s1.[Na+]
InChIInChI=1S/C25H22N4O5S2.Na/c30-23-19-8-4-6-16-7-5-9-20(22(16)19)24(31)29(23)15-3-1-2-10-21-27-28-25(35-21)26-17-11-13-18(14-12-17)36(32,33)34;/h4-9,11-14H,1-3,10,15H2,(H,26,28)(H,32,33,34);/q;+1/p-1
InChIKeyOMLKOIDGTSCDID-UHFFFAOYSA-M
XLogP1.35
TPSA132.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-thiadiazol-2-yl]amino]benzenesulfonate?
The IUPAC name of sodium 4-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-thiadiazol-2-yl]amino]benzenesulfonate (CID 21178091) is sodium 4-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-thiadiazol-2-yl]amino]benzenesulfonate.
What is the SMILES notation for sodium 4-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-thiadiazol-2-yl]amino]benzenesulfonate?
The canonical SMILES for sodium 4-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-thiadiazol-2-yl]amino]benzenesulfonate is O=C1c2cccc3cccc(c23)C(=O)N1CCCCCc1nnc(Nc2ccc(S(=O)(=O)[O-])cc2)s1.[Na+].
What is the InChIKey of sodium 4-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-thiadiazol-2-yl]amino]benzenesulfonate?
The InChIKey is OMLKOIDGTSCDID-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22N4O5S2.Na/c30-23-19-8-4-6-16-7-5-9-20(22(16)19)24(31)29(23)15-3-1-2-10-21-27-28-25(35-21)26-17-11-13-18(14-12-17)36(32,33)34;/h4-9,11-14H,1-3,10,15H2,(H,26,28)(H,32,33,34);/q;+1/p-1.
What are the key properties of sodium 4-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-thiadiazol-2-yl]amino]benzenesulfonate?
sodium 4-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-thiadiazol-2-yl]amino]benzenesulfonate has a molecular weight of 544.59 g/mol, XLogP of 1.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-thiadiazol-2-yl]amino]benzenesulfonate is sourced from PubChem (CID 21178091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).