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

C20H11N3O5S3 — CID 108722818

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

4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108722818) has the molecular formula C20H11N3O5S3 and a molecular weight of 469.53 g/mol. Its IUPAC name is 4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
• PubChem CID: 108722818
• Molecular Formula: C20H11N3O5S3
• Molecular Weight: 469.53 g/mol
• Exact Mass: 468.99
• IUPAC Name: 4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(c2nc3ccc([N+](=O)[O-])cc3s2)C1c1cccs1)c1cccs1
• InChI: InChI=1S/C20H11N3O5S3/c24-17(13-4-2-8-30-13)15-16(12-3-1-7-29-12)22(19(26)18(15)25)20-21-11-6-5-10(23(27)28)9-14(11)31-20/h1-9,16,25H
• InChIKey: KCCHAEPXERPRGA-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 113.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-1-(6-nitro-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108722818) is 4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2nc3ccc([N+](=O)[O-])cc3s2)C1c1cccs1)c1cccs1.

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

The InChIKey is KCCHAEPXERPRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O5S3/c24-17(13-4-2-8-30-13)15-16(12-3-1-7-29-12)22(19(26)18(15)25)20-21-11-6-5-10(23(27)28)9-14(11)31-20/h1-9,16,25H.

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

4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 469.53 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108722818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).