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

C33H26Cl2N2O6S2 — CID 139740924

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

2-[2-[[3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid (PubChem CID 139740924) has the molecular formula C33H26Cl2N2O6S2 and a molecular weight of 681.62 g/mol. Its IUPAC name is 2-[2-[[3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
• PubChem CID: 139740924
• Molecular Formula: C33H26Cl2N2O6S2
• Molecular Weight: 681.62 g/mol
• Exact Mass: 680.06
• IUPAC Name: 2-[2-[[3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1cccc(C=Cc2nc3cc(Cl)ccc3s2)c1
• InChI: InChI=1S/C33H26Cl2N2O6S2/c34-24-8-11-26(12-9-24)45(41,42)16-2-4-22-6-13-29(43-20-32(38)39)27(18-22)37-33(40)23-5-1-3-21(17-23)7-15-31-36-28-19-25(35)10-14-30(28)44-31/h1,3,5-15,17-19H,2,4,16,20H2,(H,37,40)(H,38,39)
• InChIKey: CCFSOMZWHCUNQQ-UHFFFAOYSA-N
• XLogP: 7.90
• 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	681.62
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid (CID 139740924) is 2-[2-[[3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-[[3-[2-(5-chloro-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)c1cccc(C=Cc2nc3cc(Cl)ccc3s2)c1.

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

The InChIKey is CCFSOMZWHCUNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26Cl2N2O6S2/c34-24-8-11-26(12-9-24)45(41,42)16-2-4-22-6-13-29(43-20-32(38)39)27(18-22)37-33(40)23-5-1-3-21(17-23)7-15-31-36-28-19-25(35)10-14-30(28)44-31/h1,3,5-15,17-19H,2,4,16,20H2,(H,37,40)(H,38,39).

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

2-[2-[[3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid has a molecular weight of 681.62 g/mol, XLogP of 7.90, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid is sourced from PubChem (CID 139740924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).