(4-chloro-3-nitrophenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone

C21H18ClN3O3S — CID 46247025

About (4-chloro-3-nitrophenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone

(4-chloro-3-nitrophenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone (PubChem CID 46247025) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone.

Molecular Properties

• Compound Name: (4-chloro-3-nitrophenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone
• PubChem CID: 46247025
• Molecular Formula: C21H18ClN3O3S
• Molecular Weight: 427.91 g/mol
• Exact Mass: 427.08
• IUPAC Name: (4-chloro-3-nitrophenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone
• SMILES: O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1C(=S)C(c2ccccc2)=NC12CCCCC2
• InChI: InChI=1S/C21H18ClN3O3S/c22-16-10-9-15(13-17(16)25(27)28)19(26)24-20(29)18(14-7-3-1-4-8-14)23-21(24)11-5-2-6-12-21/h1,3-4,7-10,13H,2,5-6,11-12H2
• InChIKey: QDXSOSSBFLTSTG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 75.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.91
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone?

The IUPAC name of (4-chloro-3-nitrophenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone (CID 46247025) is (4-chloro-3-nitrophenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone.

What is the SMILES notation for (4-chloro-3-nitrophenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone?

The canonical SMILES for (4-chloro-3-nitrophenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1C(=S)C(c2ccccc2)=NC12CCCCC2.

What is the InChIKey of (4-chloro-3-nitrophenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone?

The InChIKey is QDXSOSSBFLTSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c22-16-10-9-15(13-17(16)25(27)28)19(26)24-20(29)18(14-7-3-1-4-8-14)23-21(24)11-5-2-6-12-21/h1,3-4,7-10,13H,2,5-6,11-12H2.

What are the key properties of (4-chloro-3-nitrophenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone?

(4-chloro-3-nitrophenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone has a molecular weight of 427.91 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-3-nitrophenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone is sourced from PubChem (CID 46247025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).