1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one

C28H28N4O4S — CID 4865823

About 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one

1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4865823) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 4865823
• Molecular Formula: C28H28N4O4S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.18
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
• SMILES: C=CCOc1ccc(C2C(C(=O)c3sc4nc5ccccc5n4c3C)=C(O)C(=O)N2CCN(C)C)cc1
• InChI: InChI=1S/C28H28N4O4S/c1-5-16-36-19-12-10-18(11-13-19)23-22(25(34)27(35)31(23)15-14-30(3)4)24(33)26-17(2)32-21-9-7-6-8-20(21)29-28(32)37-26/h5-13,23,34H,1,14-16H2,2-4H3
• InChIKey: SCFVWKXHXUIZSA-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one (CID 4865823) is 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one is C=CCOc1ccc(C2C(C(=O)c3sc4nc5ccccc5n4c3C)=C(O)C(=O)N2CCN(C)C)cc1.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is SCFVWKXHXUIZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-5-16-36-19-12-10-18(11-13-19)23-22(25(34)27(35)31(23)15-14-30(3)4)24(33)26-17(2)32-21-9-7-6-8-20(21)29-28(32)37-26/h5-13,23,34H,1,14-16H2,2-4H3.

What are the key properties of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?

1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 516.62 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4865823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).