2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid

C20H21F3N6O4S2 — CID 155863979

About 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 155863979) has the molecular formula C20H21F3N6O4S2 and a molecular weight of 530.55 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 155863979
• Molecular Formula: C20H21F3N6O4S2
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.10
• IUPAC Name: 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(Cn2nc3n(c(=O)c2=O)CC2(CCN(Cc4nccs4)C2)C3)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H20N6O2S2.C2HF3O2/c1-12-20-13(9-28-12)7-24-17(26)16(25)23-11-18(6-14(23)21-24)2-4-22(10-18)8-15-19-3-5-27-15;3-2(4,5)1(6)7/h3,5,9H,2,4,6-8,10-11H2,1H3;(H,6,7)
• InChIKey: VTFNQMJAQFVTMR-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 123.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid (CID 155863979) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid is Cc1nc(Cn2nc3n(c(=O)c2=O)CC2(CCN(Cc4nccs4)C2)C3)cs1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is VTFNQMJAQFVTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S2.C2HF3O2/c1-12-20-13(9-28-12)7-24-17(26)16(25)23-11-18(6-14(23)21-24)2-4-22(10-18)8-15-19-3-5-27-15;3-2(4,5)1(6)7/h3,5,9H,2,4,6-8,10-11H2,1H3;(H,6,7).

What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 530.55 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).