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

C30H26N2O7S — CID 6189554

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

4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 6189554) has the molecular formula C30H26N2O7S and a molecular weight of 558.61 g/mol. Its IUPAC name is 4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 6189554
• Molecular Formula: C30H26N2O7S
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.15
• IUPAC Name: 4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
• SMILES: COc1ccc2nc(N3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)C3c3cc(OC)c(OC)c(OC)c3)sc2c1
• InChI: InChI=1S/C30H26N2O7S/c1-36-19-11-12-20-24(16-19)40-30(31-20)32-26(18-14-22(37-2)28(39-4)23(15-18)38-3)25(27(34)29(32)35)21(33)13-10-17-8-6-5-7-9-17/h5-16,26,34H,1-4H3/b13-10+
• InChIKey: AGFIWUBDUMTTMZ-JLHYYAGUSA-N
• XLogP: 5.51
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-methoxy-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (CID 6189554) is 4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is COc1ccc2nc(N3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)C3c3cc(OC)c(OC)c(OC)c3)sc2c1.

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

The InChIKey is AGFIWUBDUMTTMZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C30H26N2O7S/c1-36-19-11-12-20-24(16-19)40-30(31-20)32-26(18-14-22(37-2)28(39-4)23(15-18)38-3)25(27(34)29(32)35)21(33)13-10-17-8-6-5-7-9-17/h5-16,26,34H,1-4H3/b13-10+.

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

4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 558.61 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 6189554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).