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

C30H26N2O6S — CID 4696960

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

4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4696960) has the molecular formula C30H26N2O6S and a molecular weight of 542.61 g/mol. Its IUPAC name is 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 4696960
• Molecular Formula: C30H26N2O6S
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.15
• IUPAC Name: 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC
• InChI: InChI=1S/C30H26N2O6S/c1-17-10-12-20-24(14-17)39-30(31-20)32-26(19-15-22(36-2)28(38-4)23(16-19)37-3)25(27(34)29(32)35)21(33)13-11-18-8-6-5-7-9-18/h5-16,26,34H,1-4H3
• InChIKey: YORYQULYLDSSQO-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-3-(3-phenylprop-2-enoyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (CID 4696960) is 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC.

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

The InChIKey is YORYQULYLDSSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O6S/c1-17-10-12-20-24(14-17)39-30(31-20)32-26(19-15-22(36-2)28(38-4)23(16-19)37-3)25(27(34)29(32)35)21(33)13-11-18-8-6-5-7-9-18/h5-16,26,34H,1-4H3.

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

4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 542.61 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).