(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[3-(4-fluorophenyl)sulfanylpropyl]prop-2-enamide

C23H21F2N3O2S2 — CID 26635625

About (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[3-(4-fluorophenyl)sulfanylpropyl]prop-2-enamide

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[3-(4-fluorophenyl)sulfanylpropyl]prop-2-enamide (PubChem CID 26635625) has the molecular formula C23H21F2N3O2S2 and a molecular weight of 473.57 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[3-(4-fluorophenyl)sulfanylpropyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[3-(4-fluorophenyl)sulfanylpropyl]prop-2-enamide
• PubChem CID: 26635625
• Molecular Formula: C23H21F2N3O2S2
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.10
• IUPAC Name: (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[3-(4-fluorophenyl)sulfanylpropyl]prop-2-enamide
• SMILES: CC(=O)N(c1nc(/C=C/C(=O)NCCCSc2ccc(F)cc2)cs1)c1ccccc1F
• InChI: InChI=1S/C23H21F2N3O2S2/c1-16(29)28(21-6-3-2-5-20(21)25)23-27-18(15-32-23)9-12-22(30)26-13-4-14-31-19-10-7-17(24)8-11-19/h2-3,5-12,15H,4,13-14H2,1H3,(H,26,30)/b12-9+
• InChIKey: PVWCNYAKIGTOLP-FMIVXFBMSA-N
• XLogP: 5.42
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[3-(4-fluorophenyl)sulfanylpropyl]prop-2-enamide?

The IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[3-(4-fluorophenyl)sulfanylpropyl]prop-2-enamide (CID 26635625) is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[3-(4-fluorophenyl)sulfanylpropyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[3-(4-fluorophenyl)sulfanylpropyl]prop-2-enamide?

The canonical SMILES for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[3-(4-fluorophenyl)sulfanylpropyl]prop-2-enamide is CC(=O)N(c1nc(/C=C/C(=O)NCCCSc2ccc(F)cc2)cs1)c1ccccc1F.

What is the InChIKey of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[3-(4-fluorophenyl)sulfanylpropyl]prop-2-enamide?

The InChIKey is PVWCNYAKIGTOLP-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H21F2N3O2S2/c1-16(29)28(21-6-3-2-5-20(21)25)23-27-18(15-32-23)9-12-22(30)26-13-4-14-31-19-10-7-17(24)8-11-19/h2-3,5-12,15H,4,13-14H2,1H3,(H,26,30)/b12-9+.

What are the key properties of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[3-(4-fluorophenyl)sulfanylpropyl]prop-2-enamide?

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[3-(4-fluorophenyl)sulfanylpropyl]prop-2-enamide has a molecular weight of 473.57 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[3-(4-fluorophenyl)sulfanylpropyl]prop-2-enamide is sourced from PubChem (CID 26635625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).