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

C30H26N2O3S — CID 4697009

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4697009) has the molecular formula C30H26N2O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4697009
• Molecular Formula: C30H26N2O3S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.17
• IUPAC Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: CCc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1
• InChI: InChI=1S/C30H26N2O3S/c1-4-20-10-13-22(14-11-20)27-25(23(33)15-12-21-8-6-5-7-9-21)28(34)29(35)32(27)30-31-26-19(3)16-18(2)17-24(26)36-30/h5-17,27,34H,4H2,1-3H3
• InChIKey: QAJKSWSRPZOPNT-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	6.66
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)-2-(4-ethylphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4697009) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is CCc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1.

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

The InChIKey is QAJKSWSRPZOPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3S/c1-4-20-10-13-22(14-11-20)27-25(23(33)15-12-21-8-6-5-7-9-21)28(34)29(35)32(27)30-31-26-19(3)16-18(2)17-24(26)36-30/h5-17,27,34H,4H2,1-3H3.

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 494.62 g/mol, XLogP of 6.66, 6 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)-2-(4-ethylphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4697009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).