7'-(3-nitrophenyl)-6'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one

C24H19N3O4S2 — CID 4859820

About 7'-(3-nitrophenyl)-6'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one

7'-(3-nitrophenyl)-6'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (PubChem CID 4859820) has the molecular formula C24H19N3O4S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 7'-(3-nitrophenyl)-6'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one.

Molecular Properties

• Compound Name: 7'-(3-nitrophenyl)-6'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
• PubChem CID: 4859820
• Molecular Formula: C24H19N3O4S2
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.08
• IUPAC Name: 7'-(3-nitrophenyl)-6'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
• SMILES: O=C(c1cccs1)C1C(c2cccc([N+](=O)[O-])c2)C2CSCN2C12C(=O)Nc1ccccc12
• InChI: InChI=1S/C24H19N3O4S2/c28-22(19-9-4-10-33-19)21-20(14-5-3-6-15(11-14)27(30)31)18-12-32-13-26(18)24(21)16-7-1-2-8-17(16)25-23(24)29/h1-11,18,20-21H,12-13H2,(H,25,29)
• InChIKey: WIYGUJNNCFACAI-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 7'-(3-nitrophenyl)-6'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?

The IUPAC name of 7'-(3-nitrophenyl)-6'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (CID 4859820) is 7'-(3-nitrophenyl)-6'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one.

What is the SMILES notation for 7'-(3-nitrophenyl)-6'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?

The canonical SMILES for 7'-(3-nitrophenyl)-6'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one is O=C(c1cccs1)C1C(c2cccc([N+](=O)[O-])c2)C2CSCN2C12C(=O)Nc1ccccc12.

What is the InChIKey of 7'-(3-nitrophenyl)-6'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?

The InChIKey is WIYGUJNNCFACAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S2/c28-22(19-9-4-10-33-19)21-20(14-5-3-6-15(11-14)27(30)31)18-12-32-13-26(18)24(21)16-7-1-2-8-17(16)25-23(24)29/h1-11,18,20-21H,12-13H2,(H,25,29).

What are the key properties of 7'-(3-nitrophenyl)-6'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?

7'-(3-nitrophenyl)-6'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one has a molecular weight of 477.57 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-(3-nitrophenyl)-6'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one is sourced from PubChem (CID 4859820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).