2-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid

C16H18F3N5O5S — CID 155851994

About 2-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid

2-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 155851994) has the molecular formula C16H18F3N5O5S and a molecular weight of 449.41 g/mol. Its IUPAC name is 2-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 155851994
• Molecular Formula: C16H18F3N5O5S
• Molecular Weight: 449.41 g/mol
• Exact Mass: 449.10
• IUPAC Name: 2-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
• SMILES: Cn1nc2n(c(=O)c1=O)CC1(CCN(Cc3nccs3)C1)OC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H17N5O3S.C2HF3O2/c1-17-12(20)13(21)19-9-14(22-7-10(19)16-17)2-4-18(8-14)6-11-15-3-5-23-11;3-2(4,5)1(6)7/h3,5H,2,4,6-9H2,1H3;(H,6,7)
• InChIKey: XKPIERMRRMIDPD-UHFFFAOYSA-N
• XLogP: 0.21
• TPSA: 119.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.41
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid (CID 155851994) is 2-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid is Cn1nc2n(c(=O)c1=O)CC1(CCN(Cc3nccs3)C1)OC2.O=C(O)C(F)(F)F.

What is the InChIKey of 2-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is XKPIERMRRMIDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S.C2HF3O2/c1-17-12(20)13(21)19-9-14(22-7-10(19)16-17)2-4-18(8-14)6-11-15-3-5-23-11;3-2(4,5)1(6)7/h3,5H,2,4,6-9H2,1H3;(H,6,7).

What are the key properties of 2-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?

2-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 449.41 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).