[3-ethyl-2-[[3-ethyl-6-(sulfoamino)-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfamic acid

C18H20N6O6S4 — CID 57111806

About [3-ethyl-2-[[3-ethyl-6-(sulfoamino)-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfamic acid

[3-ethyl-2-[[3-ethyl-6-(sulfoamino)-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfamic acid (PubChem CID 57111806) has the molecular formula C18H20N6O6S4 and a molecular weight of 544.66 g/mol. Its IUPAC name is [3-ethyl-2-[[3-ethyl-6-(sulfoamino)-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfamic acid.

Molecular Properties

• Compound Name: [3-ethyl-2-[[3-ethyl-6-(sulfoamino)-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfamic acid
• PubChem CID: 57111806
• Molecular Formula: C18H20N6O6S4
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.03
• IUPAC Name: [3-ethyl-2-[[3-ethyl-6-(sulfoamino)-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfamic acid
• SMILES: CCn1c(=NN=c2sc3cc(NS(=O)(=O)O)ccc3n2CC)sc2cc(NS(=O)(=O)O)ccc21
• InChI: InChI=1S/C18H20N6O6S4/c1-3-23-13-7-5-11(21-33(25,26)27)9-15(13)31-17(23)19-20-18-24(4-2)14-8-6-12(10-16(14)32-18)22-34(28,29)30/h5-10,21-22H,3-4H2,1-2H3,(H,25,26,27)(H,28,29,30)
• InChIKey: LYANZGVIGVDWCE-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 167.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-2-[[3-ethyl-6-(sulfoamino)-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfamic acid?

The IUPAC name of [3-ethyl-2-[[3-ethyl-6-(sulfoamino)-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfamic acid (CID 57111806) is [3-ethyl-2-[[3-ethyl-6-(sulfoamino)-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfamic acid.

What is the SMILES notation for [3-ethyl-2-[[3-ethyl-6-(sulfoamino)-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfamic acid?

The canonical SMILES for [3-ethyl-2-[[3-ethyl-6-(sulfoamino)-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfamic acid is CCn1c(=NN=c2sc3cc(NS(=O)(=O)O)ccc3n2CC)sc2cc(NS(=O)(=O)O)ccc21.

What is the InChIKey of [3-ethyl-2-[[3-ethyl-6-(sulfoamino)-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfamic acid?

The InChIKey is LYANZGVIGVDWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O6S4/c1-3-23-13-7-5-11(21-33(25,26)27)9-15(13)31-17(23)19-20-18-24(4-2)14-8-6-12(10-16(14)32-18)22-34(28,29)30/h5-10,21-22H,3-4H2,1-2H3,(H,25,26,27)(H,28,29,30).

What are the key properties of [3-ethyl-2-[[3-ethyl-6-(sulfoamino)-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfamic acid?

[3-ethyl-2-[[3-ethyl-6-(sulfoamino)-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfamic acid has a molecular weight of 544.66 g/mol, XLogP of 2.60, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethyl-2-[[3-ethyl-6-(sulfoamino)-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfamic acid is sourced from PubChem (CID 57111806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).