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

C21H17BrFN3O2S — CID 76859193

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

3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-bromo-4-methylphenyl)prop-2-enamide (PubChem CID 76859193) has the molecular formula C21H17BrFN3O2S and a molecular weight of 474.36 g/mol. Its IUPAC name is 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-bromo-4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-bromo-4-methylphenyl)prop-2-enamide
• PubChem CID: 76859193
• Molecular Formula: C21H17BrFN3O2S
• Molecular Weight: 474.36 g/mol
• Exact Mass: 473.02
• IUPAC Name: 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-bromo-4-methylphenyl)prop-2-enamide
• SMILES: CC(=O)N(c1nc(C=CC(=O)Nc2ccc(C)c(Br)c2)cs1)c1ccccc1F
• InChI: InChI=1S/C21H17BrFN3O2S/c1-13-7-8-15(11-17(13)22)24-20(28)10-9-16-12-29-21(25-16)26(14(2)27)19-6-4-3-5-18(19)23/h3-12H,1-2H3,(H,24,28)
• InChIKey: KBXNUWAZBLRROS-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.36
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-bromo-4-methylphenyl)prop-2-enamide (CID 76859193) is 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-bromo-4-methylphenyl)prop-2-enamide.

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

The canonical SMILES for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-bromo-4-methylphenyl)prop-2-enamide is CC(=O)N(c1nc(C=CC(=O)Nc2ccc(C)c(Br)c2)cs1)c1ccccc1F.

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

The InChIKey is KBXNUWAZBLRROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN3O2S/c1-13-7-8-15(11-17(13)22)24-20(28)10-9-16-12-29-21(25-16)26(14(2)27)19-6-4-3-5-18(19)23/h3-12H,1-2H3,(H,24,28).

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

3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-bromo-4-methylphenyl)prop-2-enamide has a molecular weight of 474.36 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-bromo-4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 76859193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).