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

C23H16ClFN4O2S2 — CID 29441964

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

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 29441964) has the molecular formula C23H16ClFN4O2S2 and a molecular weight of 498.99 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 29441964
• Molecular Formula: C23H16ClFN4O2S2
• Molecular Weight: 498.99 g/mol
• Exact Mass: 498.04
• IUPAC Name: (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: CC(=O)N(c1nc(/C=C/C(=O)Nc2nc(-c3ccccc3Cl)cs2)cs1)c1ccccc1F
• InChI: InChI=1S/C23H16ClFN4O2S2/c1-14(30)29(20-9-5-4-8-18(20)25)23-26-15(12-33-23)10-11-21(31)28-22-27-19(13-32-22)16-6-2-3-7-17(16)24/h2-13H,1H3,(H,27,28,31)/b11-10+
• InChIKey: CLEYFYJBZIVXCQ-ZHACJKMWSA-N
• XLogP: 6.40
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.99
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 29441964) is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is CC(=O)N(c1nc(/C=C/C(=O)Nc2nc(-c3ccccc3Cl)cs2)cs1)c1ccccc1F.

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

The InChIKey is CLEYFYJBZIVXCQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H16ClFN4O2S2/c1-14(30)29(20-9-5-4-8-18(20)25)23-26-15(12-33-23)10-11-21(31)28-22-27-19(13-32-22)16-6-2-3-7-17(16)24/h2-13H,1H3,(H,27,28,31)/b11-10+.

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

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 498.99 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 29441964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).