ethyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate

C37H33ClN2O6S2 — CID 15434776

About ethyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate

ethyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate (PubChem CID 15434776) has the molecular formula C37H33ClN2O6S2 and a molecular weight of 701.27 g/mol. Its IUPAC name is ethyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate
• PubChem CID: 15434776
• Molecular Formula: C37H33ClN2O6S2
• Molecular Weight: 701.27 g/mol
• Exact Mass: 700.15
• IUPAC Name: ethyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1cccc(/C=C/c2nc(-c3ccccc3)cs2)c1
• InChI: InChI=1S/C37H33ClN2O6S2/c1-2-45-36(41)24-46-34-19-13-27(9-7-21-48(43,44)31-17-15-30(38)16-18-31)23-32(34)40-37(42)29-12-6-8-26(22-29)14-20-35-39-33(25-47-35)28-10-4-3-5-11-28/h3-6,8,10-20,22-23,25H,2,7,9,21,24H2,1H3,(H,40,42)/b20-14+
• InChIKey: YKELBSZAXSHBMB-XSFVSMFZSA-N
• XLogP: 8.23
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.27
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate?

The IUPAC name of ethyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate (CID 15434776) is ethyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate is CCOC(=O)COc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1cccc(/C=C/c2nc(-c3ccccc3)cs2)c1.

What is the InChIKey of ethyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate?

The InChIKey is YKELBSZAXSHBMB-XSFVSMFZSA-N. The full InChI is InChI=1S/C37H33ClN2O6S2/c1-2-45-36(41)24-46-34-19-13-27(9-7-21-48(43,44)31-17-15-30(38)16-18-31)23-32(34)40-37(42)29-12-6-8-26(22-29)14-20-35-39-33(25-47-35)28-10-4-3-5-11-28/h3-6,8,10-20,22-23,25H,2,7,9,21,24H2,1H3,(H,40,42)/b20-14+.

What are the key properties of ethyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate?

ethyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate has a molecular weight of 701.27 g/mol, XLogP of 8.23, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate is sourced from PubChem (CID 15434776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).