1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C24H17N3O5S2 — CID 3734046

About 1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3734046) has the molecular formula C24H17N3O5S2 and a molecular weight of 491.55 g/mol. Its IUPAC name is 1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 3734046
• Molecular Formula: C24H17N3O5S2
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.06
• IUPAC Name: 1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)C3c3cccc([N+](=O)[O-])c3)sc2c1
• InChI: InChI=1S/C24H17N3O5S2/c1-2-13-8-9-16-18(11-13)34-24(25-16)26-20(14-5-3-6-15(12-14)27(31)32)19(22(29)23(26)30)21(28)17-7-4-10-33-17/h3-12,20,29H,2H2,1H3
• InChIKey: NQSGJSJIXDOHEY-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 113.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3734046) is 1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)C3c3cccc([N+](=O)[O-])c3)sc2c1.

What is the InChIKey of 1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is NQSGJSJIXDOHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O5S2/c1-2-13-8-9-16-18(11-13)34-24(25-16)26-20(14-5-3-6-15(12-14)27(31)32)19(22(29)23(26)30)21(28)17-7-4-10-33-17/h3-12,20,29H,2H2,1H3.

What are the key properties of 1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 491.55 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3734046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).