1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C28H22N2O3S — CID 6189736

About 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189736) has the molecular formula C28H22N2O3S and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6189736
• Molecular Formula: C28H22N2O3S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.14
• IUPAC Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)C3c3ccccc3)sc2c1
• InChI: InChI=1S/C28H22N2O3S/c1-17-15-18(2)24-22(16-17)34-28(29-24)30-25(20-11-7-4-8-12-20)23(26(32)27(30)33)21(31)14-13-19-9-5-3-6-10-19/h3-16,25,32H,1-2H3/b14-13+
• InChIKey: DVGOVRMUPBDDPW-BUHFOSPRSA-N
• XLogP: 6.10
• 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	466.56
LogP ≤ 5	6.10
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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189736) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

What is the SMILES notation for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)C3c3ccccc3)sc2c1.

What is the InChIKey of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The InChIKey is DVGOVRMUPBDDPW-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H22N2O3S/c1-17-15-18(2)24-22(16-17)34-28(29-24)30-25(20-11-7-4-8-12-20)23(26(32)27(30)33)21(31)14-13-19-9-5-3-6-10-19/h3-16,25,32H,1-2H3/b14-13+.

What are the key properties of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 466.56 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).