2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid

C33H26BrClN2O6S2 — CID 70102621

About 2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid

2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid (PubChem CID 70102621) has the molecular formula C33H26BrClN2O6S2 and a molecular weight of 726.07 g/mol. Its IUPAC name is 2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
• PubChem CID: 70102621
• Molecular Formula: C33H26BrClN2O6S2
• Molecular Weight: 726.07 g/mol
• Exact Mass: 724.01
• IUPAC Name: 2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
• SMILES: O=C(NC(Oc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)O)c1ccc(C=Cc2nc3cc(Br)ccc3s2)cc1
• InChI: InChI=1S/C33H26BrClN2O6S2/c34-24-10-17-29-28(20-24)36-30(44-29)18-7-22-3-8-23(9-4-22)31(38)37-32(33(39)40)43-26-13-5-21(6-14-26)2-1-19-45(41,42)27-15-11-25(35)12-16-27/h3-18,20,32H,1-2,19H2,(H,37,38)(H,39,40)
• InChIKey: HJECVXUJFYDGEE-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 122.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.07
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid?

The IUPAC name of 2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid (CID 70102621) is 2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid?

The canonical SMILES for 2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid is O=C(NC(Oc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)O)c1ccc(C=Cc2nc3cc(Br)ccc3s2)cc1.

What is the InChIKey of 2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid?

The InChIKey is HJECVXUJFYDGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrClN2O6S2/c34-24-10-17-29-28(20-24)36-30(44-29)18-7-22-3-8-23(9-4-22)31(38)37-32(33(39)40)43-26-13-5-21(6-14-26)2-1-19-45(41,42)27-15-11-25(35)12-16-27/h3-18,20,32H,1-2,19H2,(H,37,38)(H,39,40).

What are the key properties of 2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid?

2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid has a molecular weight of 726.07 g/mol, XLogP of 7.51, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid is sourced from PubChem (CID 70102621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).