[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate

C25H19FN2O3S — CID 4619285

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate (PubChem CID 4619285) has the molecular formula C25H19FN2O3S and a molecular weight of 446.50 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
• PubChem CID: 4619285
• Molecular Formula: C25H19FN2O3S
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.11
• IUPAC Name: [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)C=Cc4ccc(F)cc4)cc3)sc2c1
• InChI: InChI=1S/C25H19FN2O3S/c1-16-2-12-21-22(14-16)32-25(28-21)18-6-10-20(11-7-18)27-23(29)15-31-24(30)13-5-17-3-8-19(26)9-4-17/h2-14H,15H2,1H3,(H,27,29)
• InChIKey: HQGXBQYYHOLSOC-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	5.61
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 [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate?

The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate (CID 4619285) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate.

What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate?

The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate is Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)C=Cc4ccc(F)cc4)cc3)sc2c1.

What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate?

The InChIKey is HQGXBQYYHOLSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3S/c1-16-2-12-21-22(14-16)32-25(28-21)18-6-10-20(11-7-18)27-23(29)15-31-24(30)13-5-17-3-8-19(26)9-4-17/h2-14H,15H2,1H3,(H,27,29).

What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate?

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 446.50 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 4619285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).