[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C23H16FN3O2S — CID 110492802

About [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 110492802) has the molecular formula C23H16FN3O2S and a molecular weight of 417.47 g/mol. Its IUPAC name is [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-fluorophenyl)prop-2-enoate
• PubChem CID: 110492802
• Molecular Formula: C23H16FN3O2S
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.09
• IUPAC Name: [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-fluorophenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1cccc(F)c1)Oc1cccc(Nc2nc(-c3ccccn3)cs2)c1
• InChI: InChI=1S/C23H16FN3O2S/c24-17-6-3-5-16(13-17)10-11-22(28)29-19-8-4-7-18(14-19)26-23-27-21(15-30-23)20-9-1-2-12-25-20/h1-15H,(H,26,27)/b11-10+
• InChIKey: FHLOYGSJETXTOJ-ZHACJKMWSA-N
• XLogP: 5.71
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-fluorophenyl)prop-2-enoate?

The IUPAC name of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 110492802) is [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

What is the SMILES notation for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-fluorophenyl)prop-2-enoate?

The canonical SMILES for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-fluorophenyl)prop-2-enoate is O=C(/C=C/c1cccc(F)c1)Oc1cccc(Nc2nc(-c3ccccn3)cs2)c1.

What is the InChIKey of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-fluorophenyl)prop-2-enoate?

The InChIKey is FHLOYGSJETXTOJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H16FN3O2S/c24-17-6-3-5-16(13-17)10-11-22(28)29-19-8-4-7-18(14-19)26-23-27-21(15-30-23)20-9-1-2-12-25-20/h1-15H,(H,26,27)/b11-10+.

What are the key properties of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-fluorophenyl)prop-2-enoate?

[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 417.47 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 110492802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).