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

C25H19FN4O4S — CID 4870918

IUPAC5-fluoro-7'-(3-nitrophenyl)-6'-(pyridine-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
SMILESO=C(c1ccccn1)C1C(c2cccc([N+](=O)[O-])c2)C2CSCN2C12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C25H19FN4O4S/c26-15-7-8-18-17(11-15)25(24(32)28-18)22(23(31)19-6-1-2-9-27-19)21(20-12-35-13-29(20)25)14-4-3-5-16(10-14)30(33)34/h1-11,20-22H,12-13H2,(H,28,32)
InChIKeySVAIFRRTLZBRDN-UHFFFAOYSA-N
MW490.52 g/mol
LogP3.95
Rot. Bonds4

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

5-fluoro-7'-(3-nitrophenyl)-6'-(pyridine-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (PubChem CID 4870918) has the molecular formula C25H19FN4O4S and a molecular weight of 490.52 g/mol. Its IUPAC name is 5-fluoro-7'-(3-nitrophenyl)-6'-(pyridine-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 Name5-fluoro-7'-(3-nitrophenyl)-6'-(pyridine-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
PubChem CID4870918
Molecular FormulaC25H19FN4O4S
Molecular Weight490.52 g/mol
Exact Mass490.11
IUPAC Name5-fluoro-7'-(3-nitrophenyl)-6'-(pyridine-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
SMILESO=C(c1ccccn1)C1C(c2cccc([N+](=O)[O-])c2)C2CSCN2C12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C25H19FN4O4S/c26-15-7-8-18-17(11-15)25(24(32)28-18)22(23(31)19-6-1-2-9-27-19)21(20-12-35-13-29(20)25)14-4-3-5-16(10-14)30(33)34/h1-11,20-22H,12-13H2,(H,28,32)
InChIKeySVAIFRRTLZBRDN-UHFFFAOYSA-N
XLogP3.95
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7'-(3-nitrophenyl)-6'-(pyridine-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 5-fluoro-7'-(3-nitrophenyl)-6'-(pyridine-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (CID 4870918) is 5-fluoro-7'-(3-nitrophenyl)-6'-(pyridine-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 5-fluoro-7'-(3-nitrophenyl)-6'-(pyridine-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 5-fluoro-7'-(3-nitrophenyl)-6'-(pyridine-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(c1ccccn1)C1C(c2cccc([N+](=O)[O-])c2)C2CSCN2C12C(=O)Nc1ccc(F)cc12.
What is the InChIKey of 5-fluoro-7'-(3-nitrophenyl)-6'-(pyridine-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 SVAIFRRTLZBRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O4S/c26-15-7-8-18-17(11-15)25(24(32)28-18)22(23(31)19-6-1-2-9-27-19)21(20-12-35-13-29(20)25)14-4-3-5-16(10-14)30(33)34/h1-11,20-22H,12-13H2,(H,28,32).
What are the key properties of 5-fluoro-7'-(3-nitrophenyl)-6'-(pyridine-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
5-fluoro-7'-(3-nitrophenyl)-6'-(pyridine-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 490.52 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7'-(3-nitrophenyl)-6'-(pyridine-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 4870918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).