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

C33H32N2O5S — CID 6189696

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

4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189696) has the molecular formula C33H32N2O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is 4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6189696
• Molecular Formula: C33H32N2O5S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.20
• IUPAC Name: 4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: CCCCCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC
• InChI: InChI=1S/C33H32N2O5S/c1-4-5-9-18-40-26-17-14-23(20-27(26)39-3)30-29(25(36)16-13-22-10-7-6-8-11-22)31(37)32(38)35(30)33-34-24-15-12-21(2)19-28(24)41-33/h6-8,10-17,19-20,30,37H,4-5,9,18H2,1-3H3/b16-13+
• InChIKey: OZJZHZQEOGCOKJ-DTQAZKPQSA-N
• XLogP: 7.36
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189696) is 4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is CCCCCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC.

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

The InChIKey is OZJZHZQEOGCOKJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C33H32N2O5S/c1-4-5-9-18-40-26-17-14-23(20-27(26)39-3)30-29(25(36)16-13-22-10-7-6-8-11-22)31(37)32(38)35(30)33-34-24-15-12-21(2)19-28(24)41-33/h6-8,10-17,19-20,30,37H,4-5,9,18H2,1-3H3/b16-13+.

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

4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 568.70 g/mol, XLogP of 7.36, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).