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

C34H26N2O4S — CID 4696980

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

4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4696980) has the molecular formula C34H26N2O4S and a molecular weight of 558.66 g/mol. Its IUPAC name is 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4696980
• Molecular Formula: C34H26N2O4S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.16
• IUPAC Name: 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)C=Cc4ccccc4)C3c3cccc(OCc4ccccc4)c3)sc2c1
• InChI: InChI=1S/C34H26N2O4S/c1-22-15-17-27-29(19-22)41-34(35-27)36-31(25-13-8-14-26(20-25)40-21-24-11-6-3-7-12-24)30(32(38)33(36)39)28(37)18-16-23-9-4-2-5-10-23/h2-20,31,38H,21H2,1H3
• InChIKey: HGCZJGAYJXXOQC-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4696980) is 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)C=Cc4ccccc4)C3c3cccc(OCc4ccccc4)c3)sc2c1.

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

The InChIKey is HGCZJGAYJXXOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2O4S/c1-22-15-17-27-29(19-22)41-34(35-27)36-31(25-13-8-14-26(20-25)40-21-24-11-6-3-7-12-24)30(32(38)33(36)39)28(37)18-16-23-9-4-2-5-10-23/h2-20,31,38H,21H2,1H3.

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

4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 558.66 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).