[(E)-2-benzamido-3-oxo-1-phenyl-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-triphenylphosphanium

C37H29N3O2PS+ — CID 6056327

About [(E)-2-benzamido-3-oxo-1-phenyl-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-triphenylphosphanium

[(E)-2-benzamido-3-oxo-1-phenyl-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-triphenylphosphanium (PubChem CID 6056327) has the molecular formula C37H29N3O2PS+ and a molecular weight of 610.70 g/mol. Its IUPAC name is [(E)-2-benzamido-3-oxo-1-phenyl-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-triphenylphosphanium.

Molecular Properties

• Compound Name: [(E)-2-benzamido-3-oxo-1-phenyl-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-triphenylphosphanium
• PubChem CID: 6056327
• Molecular Formula: C37H29N3O2PS+
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.17
• IUPAC Name: [(E)-2-benzamido-3-oxo-1-phenyl-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-triphenylphosphanium
• SMILES: O=C(Nc1nccs1)/C(NC(=O)c1ccccc1)=C(/c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H28N3O2PS/c41-35(29-18-8-2-9-19-29)39-33(36(42)40-37-38-26-27-44-37)34(28-16-6-1-7-17-28)43(30-20-10-3-11-21-30,31-22-12-4-13-23-31)32-24-14-5-15-25-32/h1-27H,(H-,38,39,40,41,42)/p+1/b34-33+
• InChIKey: LWKFXOQTYOHOGX-JEIPZWNWSA-O
• XLogP: 6.87
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.70
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-2-benzamido-3-oxo-1-phenyl-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-triphenylphosphanium?

The IUPAC name of [(E)-2-benzamido-3-oxo-1-phenyl-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-triphenylphosphanium (CID 6056327) is [(E)-2-benzamido-3-oxo-1-phenyl-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-triphenylphosphanium.

What is the SMILES notation for [(E)-2-benzamido-3-oxo-1-phenyl-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-triphenylphosphanium?

The canonical SMILES for [(E)-2-benzamido-3-oxo-1-phenyl-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-triphenylphosphanium is O=C(Nc1nccs1)/C(NC(=O)c1ccccc1)=C(/c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of [(E)-2-benzamido-3-oxo-1-phenyl-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-triphenylphosphanium?

The InChIKey is LWKFXOQTYOHOGX-JEIPZWNWSA-O. The full InChI is InChI=1S/C37H28N3O2PS/c41-35(29-18-8-2-9-19-29)39-33(36(42)40-37-38-26-27-44-37)34(28-16-6-1-7-17-28)43(30-20-10-3-11-21-30,31-22-12-4-13-23-31)32-24-14-5-15-25-32/h1-27H,(H-,38,39,40,41,42)/p+1/b34-33+.

What are the key properties of [(E)-2-benzamido-3-oxo-1-phenyl-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-triphenylphosphanium?

[(E)-2-benzamido-3-oxo-1-phenyl-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-triphenylphosphanium has a molecular weight of 610.70 g/mol, XLogP of 6.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-benzamido-3-oxo-1-phenyl-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-triphenylphosphanium is sourced from PubChem (CID 6056327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).