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

C27H22FN3O3S — CID 26890894

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

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(4-methylphenoxy)phenyl]prop-2-enamide (PubChem CID 26890894) has the molecular formula C27H22FN3O3S and a molecular weight of 487.56 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(4-methylphenoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(4-methylphenoxy)phenyl]prop-2-enamide
• PubChem CID: 26890894
• Molecular Formula: C27H22FN3O3S
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.14
• IUPAC Name: (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(4-methylphenoxy)phenyl]prop-2-enamide
• SMILES: CC(=O)N(c1nc(/C=C/C(=O)Nc2ccccc2Oc2ccc(C)cc2)cs1)c1ccccc1F
• InChI: InChI=1S/C27H22FN3O3S/c1-18-11-14-21(15-12-18)34-25-10-6-4-8-23(25)30-26(33)16-13-20-17-35-27(29-20)31(19(2)32)24-9-5-3-7-22(24)28/h3-17H,1-2H3,(H,30,33)/b16-13+
• InChIKey: MPNVEWDDZBRDBF-DTQAZKPQSA-N
• XLogP: 6.72
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2-(4-methylphenoxy)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(4-methylphenoxy)phenyl]prop-2-enamide (CID 26890894) is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(4-methylphenoxy)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(4-methylphenoxy)phenyl]prop-2-enamide is CC(=O)N(c1nc(/C=C/C(=O)Nc2ccccc2Oc2ccc(C)cc2)cs1)c1ccccc1F.

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

The InChIKey is MPNVEWDDZBRDBF-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H22FN3O3S/c1-18-11-14-21(15-12-18)34-25-10-6-4-8-23(25)30-26(33)16-13-20-17-35-27(29-20)31(19(2)32)24-9-5-3-7-22(24)28/h3-17H,1-2H3,(H,30,33)/b16-13+.

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

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(4-methylphenoxy)phenyl]prop-2-enamide has a molecular weight of 487.56 g/mol, XLogP of 6.72, 7 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-[2-(4-methylphenoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 26890894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).