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

C33H30N2O5S — CID 6189781

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189781) has the molecular formula C33H30N2O5S and a molecular weight of 566.68 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6189781
• Molecular Formula: C33H30N2O5S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.19
• IUPAC Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: C=CCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OCC
• InChI: InChI=1S/C33H30N2O5S/c1-5-16-40-25-15-13-23(19-26(25)39-6-2)30-28(24(36)14-12-22-10-8-7-9-11-22)31(37)32(38)35(30)33-34-29-21(4)17-20(3)18-27(29)41-33/h5,7-15,17-19,30,37H,1,6,16H2,2-4H3/b14-12+
• InChIKey: XTOXLTSDYXWJQA-WYMLVPIESA-N
• XLogP: 7.06
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189781) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-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)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is C=CCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OCC.

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

The InChIKey is XTOXLTSDYXWJQA-WYMLVPIESA-N. The full InChI is InChI=1S/C33H30N2O5S/c1-5-16-40-25-15-13-23(19-26(25)39-6-2)30-28(24(36)14-12-22-10-8-7-9-11-22)31(37)32(38)35(30)33-34-29-21(4)17-20(3)18-27(29)41-33/h5,7-15,17-19,30,37H,1,6,16H2,2-4H3/b14-12+.

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 566.68 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).