(E)-3-[4-[(E)-2-phenyl-1-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid

C28H23NO2S — CID 86271091

About (E)-3-[4-[(E)-2-phenyl-1-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-phenyl-1-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 86271091) has the molecular formula C28H23NO2S and a molecular weight of 437.56 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-phenyl-1-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-2-phenyl-1-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 86271091
• Molecular Formula: C28H23NO2S
• Molecular Weight: 437.56 g/mol
• Exact Mass: 437.14
• IUPAC Name: (E)-3-[4-[(E)-2-phenyl-1-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cccc(-c2nccs2)c1)c1ccccc1
• InChI: InChI=1S/C28H23NO2S/c1-2-25(21-7-4-3-5-8-21)27(22-14-11-20(12-15-22)13-16-26(30)31)23-9-6-10-24(19-23)28-29-17-18-32-28/h3-19H,2H2,1H3,(H,30,31)/b16-13+,27-25+
• InChIKey: XMKBJBSAEMDSFZ-BKQDKSOFSA-N
• XLogP: 7.28
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.56
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-phenyl-1-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-2-phenyl-1-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid (CID 86271091) is (E)-3-[4-[(E)-2-phenyl-1-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(E)-2-phenyl-1-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(E)-2-phenyl-1-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cccc(-c2nccs2)c1)c1ccccc1.

What is the InChIKey of (E)-3-[4-[(E)-2-phenyl-1-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?

The InChIKey is XMKBJBSAEMDSFZ-BKQDKSOFSA-N. The full InChI is InChI=1S/C28H23NO2S/c1-2-25(21-7-4-3-5-8-21)27(22-14-11-20(12-15-22)13-16-26(30)31)23-9-6-10-24(19-23)28-29-17-18-32-28/h3-19H,2H2,1H3,(H,30,31)/b16-13+,27-25+.

What are the key properties of (E)-3-[4-[(E)-2-phenyl-1-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(E)-2-phenyl-1-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 437.56 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-2-phenyl-1-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 86271091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).