2-benzyl-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid

C24H23F3N2O4S2 — CID 155857115

IUPAC2-benzyl-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)c2ccccc2C2(CCN(Cc3ccsc3)C2)N1Cc1ccccc1
InChIInChI=1S/C22H22N2O2S2.C2HF3O2/c25-28(26)21-9-5-4-8-20(21)22(24(28)15-18-6-2-1-3-7-18)11-12-23(17-22)14-19-10-13-27-16-19;3-2(4,5)1(6)7/h1-10,13,16H,11-12,14-15,17H2;(H,6,7)
InChIKeyUHVKPIZXBMYHAI-UHFFFAOYSA-N
MW524.59 g/mol
LogP4.69
Rot. Bonds4

About 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid

2-benzyl-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155857115) has the molecular formula C24H23F3N2O4S2 and a molecular weight of 524.59 g/mol. Its IUPAC name is 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-benzyl-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155857115
Molecular FormulaC24H23F3N2O4S2
Molecular Weight524.59 g/mol
Exact Mass524.11
IUPAC Name2-benzyl-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)c2ccccc2C2(CCN(Cc3ccsc3)C2)N1Cc1ccccc1
InChIInChI=1S/C22H22N2O2S2.C2HF3O2/c25-28(26)21-9-5-4-8-20(21)22(24(28)15-18-6-2-1-3-7-18)11-12-23(17-22)14-19-10-13-27-16-19;3-2(4,5)1(6)7/h1-10,13,16H,11-12,14-15,17H2;(H,6,7)
InChIKeyUHVKPIZXBMYHAI-UHFFFAOYSA-N
XLogP4.69
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropylmethyl)-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 134070009
1'-(thiophen-3-ylmethyl)spiro[1H-indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
CID 155841078
2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 118745063
7-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155854192
2-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171705447
1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118742484
2-[[2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155846253
2-benzyl-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 155851162
4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118746304
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 134070038
2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine
CID 97438671
1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 159201320

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid (CID 155857115) is 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S1(=O)c2ccccc2C2(CCN(Cc3ccsc3)C2)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is UHVKPIZXBMYHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S2.C2HF3O2/c25-28(26)21-9-5-4-8-20(21)22(24(28)15-18-6-2-1-3-7-18)11-12-23(17-22)14-19-10-13-27-16-19;3-2(4,5)1(6)7/h1-10,13,16H,11-12,14-15,17H2;(H,6,7).
What are the key properties of 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid?
2-benzyl-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 524.59 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).