2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C27H19FN2O4S — CID 4696796

About 2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4696796) has the molecular formula C27H19FN2O4S and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4696796
• Molecular Formula: C27H19FN2O4S
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.10
• IUPAC Name: 2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: COc1ccc2nc(N3C(=O)C(O)=C(C(=O)C=Cc4ccccc4)C3c3ccc(F)cc3)sc2c1
• InChI: InChI=1S/C27H19FN2O4S/c1-34-19-12-13-20-22(15-19)35-27(29-20)30-24(17-8-10-18(28)11-9-17)23(25(32)26(30)33)21(31)14-7-16-5-3-2-4-6-16/h2-15,24,32H,1H3
• InChIKey: OMSPTPGDXWWTSS-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	5.63
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 2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4696796) is 2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is COc1ccc2nc(N3C(=O)C(O)=C(C(=O)C=Cc4ccccc4)C3c3ccc(F)cc3)sc2c1.

What is the InChIKey of 2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The InChIKey is OMSPTPGDXWWTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN2O4S/c1-34-19-12-13-20-22(15-19)35-27(29-20)30-24(17-8-10-18(28)11-9-17)23(25(32)26(30)33)21(31)14-7-16-5-3-2-4-6-16/h2-15,24,32H,1H3.

What are the key properties of 2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 486.52 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).