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

C28H27N5O6S — CID 4865881

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

4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 4865881) has the molecular formula C28H27N5O6S and a molecular weight of 561.62 g/mol. Its IUPAC name is 4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
• PubChem CID: 4865881
• Molecular Formula: C28H27N5O6S
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.17
• IUPAC Name: 4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
• SMILES: Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C2c2cccc([N+](=O)[O-])c2)sc2nc3ccccc3n12
• InChI: InChI=1S/C28H27N5O6S/c1-17-26(40-28-29-20-8-2-3-9-21(20)32(17)28)24(34)22-23(18-6-4-7-19(16-18)33(37)38)31(27(36)25(22)35)11-5-10-30-12-14-39-15-13-30/h2-4,6-9,16,23,35H,5,10-15H2,1H3
• InChIKey: XUPRAGJLPSNQHI-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 130.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one (CID 4865881) is 4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-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-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one is Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C2c2cccc([N+](=O)[O-])c2)sc2nc3ccccc3n12.

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

The InChIKey is XUPRAGJLPSNQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O6S/c1-17-26(40-28-29-20-8-2-3-9-21(20)32(17)28)24(34)22-23(18-6-4-7-19(16-18)33(37)38)31(27(36)25(22)35)11-5-10-30-12-14-39-15-13-30/h2-4,6-9,16,23,35H,5,10-15H2,1H3.

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

4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 561.62 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4865881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).