(2'S,4'S,4'aR)-1,2',3,4'-tetramethyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione

C19H23N3O3S — CID 11921392

About (2'S,4'S,4'aR)-1,2',3,4'-tetramethyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione

(2'S,4'S,4'aR)-1,2',3,4'-tetramethyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione (PubChem CID 11921392) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is (2'S,4'S,4'aR)-1,2',3,4'-tetramethyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione.

Molecular Properties

• Compound Name: (2'S,4'S,4'aR)-1,2',3,4'-tetramethyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
• PubChem CID: 11921392
• Molecular Formula: C19H23N3O3S
• Molecular Weight: 373.48 g/mol
• Exact Mass: 373.15
• IUPAC Name: (2'S,4'S,4'aR)-1,2',3,4'-tetramethyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
• SMILES: C[C@@H]1O[C@@H](C)CN2c3ccccc3CC3(C(=O)N(C)C(=S)N(C)C3=O)[C@H]12
• InChI: InChI=1S/C19H23N3O3S/c1-11-10-22-14-8-6-5-7-13(14)9-19(15(22)12(2)25-11)16(23)20(3)18(26)21(4)17(19)24/h5-8,11-12,15H,9-10H2,1-4H3/t11-,12-,15-/m0/s1
• InChIKey: CFIFAECYAJHWBB-HUBLWGQQSA-N
• XLogP: 1.43
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.48
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2'S,4'S,4'aR)-1,2',3,4'-tetramethyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione?

The IUPAC name of (2'S,4'S,4'aR)-1,2',3,4'-tetramethyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione (CID 11921392) is (2'S,4'S,4'aR)-1,2',3,4'-tetramethyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione.

What is the SMILES notation for (2'S,4'S,4'aR)-1,2',3,4'-tetramethyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione?

The canonical SMILES for (2'S,4'S,4'aR)-1,2',3,4'-tetramethyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione is C[C@@H]1O[C@@H](C)CN2c3ccccc3CC3(C(=O)N(C)C(=S)N(C)C3=O)[C@H]12.

What is the InChIKey of (2'S,4'S,4'aR)-1,2',3,4'-tetramethyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione?

The InChIKey is CFIFAECYAJHWBB-HUBLWGQQSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-11-10-22-14-8-6-5-7-13(14)9-19(15(22)12(2)25-11)16(23)20(3)18(26)21(4)17(19)24/h5-8,11-12,15H,9-10H2,1-4H3/t11-,12-,15-/m0/s1.

What are the key properties of (2'S,4'S,4'aR)-1,2',3,4'-tetramethyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione?

(2'S,4'S,4'aR)-1,2',3,4'-tetramethyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione has a molecular weight of 373.48 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,4'S,4'aR)-1,2',3,4'-tetramethyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione is sourced from PubChem (CID 11921392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).