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

C21H22F3N5O4S2 — CID 155850907

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1nc(Cn2nc3n(c(=O)c2=O)CCC32CCN(Cc3ccsc3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5O2S2.C2HF3O2/c1-13-20-15(11-28-13)9-24-17(26)16(25)23-6-4-19(18(23)21-24)3-5-22(12-19)8-14-2-7-27-10-14;3-2(4,5)1(6)7/h2,7,10-11H,3-6,8-9,12H2,1H3;(H,6,7)
InChIKeyFMFAQJFHVRYCRW-UHFFFAOYSA-N
MW529.57 g/mol
LogP2.46
Rot. Bonds4

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

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 155850907) has the molecular formula C21H22F3N5O4S2 and a molecular weight of 529.57 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
PubChem CID155850907
Molecular FormulaC21H22F3N5O4S2
Molecular Weight529.57 g/mol
Exact Mass529.11
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1nc(Cn2nc3n(c(=O)c2=O)CCC32CCN(Cc3ccsc3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5O2S2.C2HF3O2/c1-13-20-15(11-28-13)9-24-17(26)16(25)23-6-4-19(18(23)21-24)3-5-22(12-19)8-14-2-7-27-10-14;3-2(4,5)1(6)7/h2,7,10-11H,3-6,8-9,12H2,1H3;(H,6,7)
InChIKeyFMFAQJFHVRYCRW-UHFFFAOYSA-N
XLogP2.46
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid (CID 155850907) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-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'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid is Cc1nc(Cn2nc3n(c(=O)c2=O)CCC32CCN(Cc3ccsc3)C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is FMFAQJFHVRYCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S2.C2HF3O2/c1-13-20-15(11-28-13)9-24-17(26)16(25)23-6-4-19(18(23)21-24)3-5-22(12-19)8-14-2-7-27-10-14;3-2(4,5)1(6)7/h2,7,10-11H,3-6,8-9,12H2,1H3;(H,6,7).
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 529.57 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).