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

C31H26N2O4S — CID 6189760

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one (PubChem CID 6189760) has the molecular formula C31H26N2O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 6189760
• Molecular Formula: C31H26N2O4S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.16
• IUPAC Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
• SMILES: C=CCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1
• InChI: InChI=1S/C31H26N2O4S/c1-4-16-37-23-13-11-22(12-14-23)28-26(24(34)15-10-21-8-6-5-7-9-21)29(35)30(36)33(28)31-32-27-20(3)17-19(2)18-25(27)38-31/h4-15,17-18,28,35H,1,16H2,2-3H3/b15-10+
• InChIKey: VHCXXCYCFIGENR-XNTDXEJSSA-N
• XLogP: 6.66
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one (CID 6189760) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one is C=CCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1.

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

The InChIKey is VHCXXCYCFIGENR-XNTDXEJSSA-N. The full InChI is InChI=1S/C31H26N2O4S/c1-4-16-37-23-13-11-22(12-14-23)28-26(24(34)15-10-21-8-6-5-7-9-21)29(35)30(36)33(28)31-32-27-20(3)17-19(2)18-25(27)38-31/h4-15,17-18,28,35H,1,16H2,2-3H3/b15-10+.

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 522.63 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 6189760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).