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

C30H30N4O5S — CID 4863873

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

4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4863873) has the molecular formula C30H30N4O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is 4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 4863873
• Molecular Formula: C30H30N4O5S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.19
• IUPAC Name: 4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
• SMILES: C=CCOc1cccc(C2C(C(=O)c3sc4nc5ccccc5n4c3C)=C(O)C(=O)N2CCN2CCOCC2)c1
• InChI: InChI=1S/C30H30N4O5S/c1-3-15-39-21-8-6-7-20(18-21)25-24(27(36)29(37)33(25)12-11-32-13-16-38-17-14-32)26(35)28-19(2)34-23-10-5-4-9-22(23)31-30(34)40-28/h3-10,18,25,36H,1,11-17H2,2H3
• InChIKey: SVRAAQGHWYWTCW-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one (CID 4863873) is 4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one is C=CCOc1cccc(C2C(C(=O)c3sc4nc5ccccc5n4c3C)=C(O)C(=O)N2CCN2CCOCC2)c1.

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

The InChIKey is SVRAAQGHWYWTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5S/c1-3-15-39-21-8-6-7-20(18-21)25-24(27(36)29(37)33(25)12-11-32-13-16-38-17-14-32)26(35)28-19(2)34-23-10-5-4-9-22(23)31-30(34)40-28/h3-10,18,25,36H,1,11-17H2,2H3.

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

4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 558.66 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4863873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).