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

C27H19ClN2O3S — CID 4696894

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

1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4696894) has the molecular formula C27H19ClN2O3S and a molecular weight of 486.98 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4696894
• Molecular Formula: C27H19ClN2O3S
• Molecular Weight: 486.98 g/mol
• Exact Mass: 486.08
• IUPAC Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1
• InChI: InChI=1S/C27H19ClN2O3S/c1-16-7-10-18(11-8-16)24-23(21(31)14-9-17-5-3-2-4-6-17)25(32)26(33)30(24)27-29-20-13-12-19(28)15-22(20)34-27/h2-15,24,32H,1H3
• InChIKey: JNYKXPIQVPUASH-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.98
LogP ≤ 5	6.44
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 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4696894) is 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is Cc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1.

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

The InChIKey is JNYKXPIQVPUASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN2O3S/c1-16-7-10-18(11-8-16)24-23(21(31)14-9-17-5-3-2-4-6-17)25(32)26(33)30(24)27-29-20-13-12-19(28)15-22(20)34-27/h2-15,24,32H,1H3.

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

1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 486.98 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).