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

C28H20Cl2N2O4S — CID 6189593

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

2-(3,4-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189593) has the molecular formula C28H20Cl2N2O4S and a molecular weight of 551.45 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6189593
• Molecular Formula: C28H20Cl2N2O4S
• Molecular Weight: 551.45 g/mol
• Exact Mass: 550.05
• IUPAC Name: 2-(3,4-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)C3c3ccc(Cl)c(Cl)c3)sc2c1
• InChI: InChI=1S/C28H20Cl2N2O4S/c1-2-36-18-10-12-21-23(15-18)37-28(31-21)32-25(17-9-11-19(29)20(30)14-17)24(26(34)27(32)35)22(33)13-8-16-6-4-3-5-7-16/h3-15,25,34H,2H2,1H3/b13-8+
• InChIKey: NSIWVBKGTZEYRT-MDWZMJQESA-N
• XLogP: 7.18
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.45
LogP ≤ 5	7.18
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 2-(3,4-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The IUPAC name of 2-(3,4-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189593) is 2-(3,4-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(3,4-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)C3c3ccc(Cl)c(Cl)c3)sc2c1.

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

The InChIKey is NSIWVBKGTZEYRT-MDWZMJQESA-N. The full InChI is InChI=1S/C28H20Cl2N2O4S/c1-2-36-18-10-12-21-23(15-18)37-28(31-21)32-25(17-9-11-19(29)20(30)14-17)24(26(34)27(32)35)22(33)13-8-16-6-4-3-5-7-16/h3-15,25,34H,2H2,1H3/b13-8+.

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

2-(3,4-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 551.45 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).