(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl) 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)sulfonylacetate

C32H20N4O5S3 — CID 13206732

About (3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl) 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)sulfonylacetate

(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl) 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)sulfonylacetate (PubChem CID 13206732) has the molecular formula C32H20N4O5S3 and a molecular weight of 636.74 g/mol. Its IUPAC name is (3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl) 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)sulfonylacetate.

Molecular Properties

• Compound Name: (3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl) 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)sulfonylacetate
• PubChem CID: 13206732
• Molecular Formula: C32H20N4O5S3
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.06
• IUPAC Name: (3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl) 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)sulfonylacetate
• SMILES: O=C(CS(=O)(=O)Oc1cccc(-c2cn3c(n2)sc2ccccc23)c1)Oc1cccc(-c2cn3c(n2)sc2ccccc23)c1
• InChI: InChI=1S/C32H20N4O5S3/c37-30(40-22-9-5-7-20(15-22)24-17-35-26-11-1-3-13-28(26)42-31(35)33-24)19-44(38,39)41-23-10-6-8-21(16-23)25-18-36-27-12-2-4-14-29(27)43-32(36)34-25/h1-18H,19H2
• InChIKey: WEOOUODLUXGYPO-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 104.27 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl) 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)sulfonylacetate?

The IUPAC name of (3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl) 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)sulfonylacetate (CID 13206732) is (3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl) 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)sulfonylacetate.

What is the SMILES notation for (3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl) 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)sulfonylacetate?

The canonical SMILES for (3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl) 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)sulfonylacetate is O=C(CS(=O)(=O)Oc1cccc(-c2cn3c(n2)sc2ccccc23)c1)Oc1cccc(-c2cn3c(n2)sc2ccccc23)c1.

What is the InChIKey of (3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl) 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)sulfonylacetate?

The InChIKey is WEOOUODLUXGYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N4O5S3/c37-30(40-22-9-5-7-20(15-22)24-17-35-26-11-1-3-13-28(26)42-31(35)33-24)19-44(38,39)41-23-10-6-8-21(16-23)25-18-36-27-12-2-4-14-29(27)43-32(36)34-25/h1-18H,19H2.

What are the key properties of (3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl) 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)sulfonylacetate?

(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl) 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)sulfonylacetate has a molecular weight of 636.74 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl) 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)sulfonylacetate is sourced from PubChem (CID 13206732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).