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

C33H26BrClN2O6S2 — CID 54436081

IUPAC2-[2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1ccc(C=Cc2nc3cc(Br)ccc3s2)cc1
InChIInChI=1S/C33H26BrClN2O6S2/c34-24-9-15-30-28(19-24)36-31(44-30)16-6-21-3-7-23(8-4-21)33(40)37-27-18-22(5-14-29(27)43-20-32(38)39)2-1-17-45(41,42)26-12-10-25(35)11-13-26/h3-16,18-19H,1-2,17,20H2,(H,37,40)(H,38,39)
InChIKeyWKULZLBKXLEKPZ-UHFFFAOYSA-N
MW726.07 g/mol
LogP8.00
Rot. Bonds12

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

2-[2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid (PubChem CID 54436081) has the molecular formula C33H26BrClN2O6S2 and a molecular weight of 726.07 g/mol. Its IUPAC name is 2-[2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
PubChem CID54436081
Molecular FormulaC33H26BrClN2O6S2
Molecular Weight726.07 g/mol
Exact Mass724.01
IUPAC Name2-[2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1ccc(C=Cc2nc3cc(Br)ccc3s2)cc1
InChIInChI=1S/C33H26BrClN2O6S2/c34-24-9-15-30-28(19-24)36-31(44-30)16-6-21-3-7-23(8-4-21)33(40)37-27-18-22(5-14-29(27)43-20-32(38)39)2-1-17-45(41,42)26-12-10-25(35)11-13-26/h3-16,18-19H,1-2,17,20H2,(H,37,40)(H,38,39)
InChIKeyWKULZLBKXLEKPZ-UHFFFAOYSA-N
XLogP8.00
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.07
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid (CID 54436081) is 2-[2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid is O=C(O)COc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1ccc(C=Cc2nc3cc(Br)ccc3s2)cc1.
What is the InChIKey of 2-[2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid?
The InChIKey is WKULZLBKXLEKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrClN2O6S2/c34-24-9-15-30-28(19-24)36-31(44-30)16-6-21-3-7-23(8-4-21)33(40)37-27-18-22(5-14-29(27)43-20-32(38)39)2-1-17-45(41,42)26-12-10-25(35)11-13-26/h3-16,18-19H,1-2,17,20H2,(H,37,40)(H,38,39).
What are the key properties of 2-[2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid?
2-[2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid has a molecular weight of 726.07 g/mol, XLogP of 8.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid is sourced from PubChem (CID 54436081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).