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

C19H22F3N3O5S2 — CID 118745063

IUPAC2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESCOCCN1C2(CCN(Cc3nccs3)C2)c2ccccc2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O3S2.C2HF3O2/c1-23-10-9-20-17(14-4-2-3-5-15(14)25(20,21)22)6-8-19(13-17)12-16-18-7-11-24-16;3-2(4,5)1(6)7/h2-5,7,11H,6,8-10,12-13H2,1H3;(H,6,7)
InChIKeyXYTGCWJSFVBDSU-UHFFFAOYSA-N
MW493.53 g/mol
LogP2.53
Rot. Bonds5

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

2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 118745063) has the molecular formula C19H22F3N3O5S2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
PubChem CID118745063
Molecular FormulaC19H22F3N3O5S2
Molecular Weight493.53 g/mol
Exact Mass493.10
IUPAC Name2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESCOCCN1C2(CCN(Cc3nccs3)C2)c2ccccc2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O3S2.C2HF3O2/c1-23-10-9-20-17(14-4-2-3-5-15(14)25(20,21)22)6-8-19(13-17)12-16-18-7-11-24-16;3-2(4,5)1(6)7/h2-5,7,11H,6,8-10,12-13H2,1H3;(H,6,7)
InChIKeyXYTGCWJSFVBDSU-UHFFFAOYSA-N
XLogP2.53
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155831877
[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone
CID 118739512
2-benzyl-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155857115
11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155838289
(3S)-1'-(2-methoxyethyl)-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 97438588
(3R)-2-(2-methoxyethyl)-1'-methylsulfonylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 97438635
2-[[8-[(2-methoxy-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155840733
3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one
CID 131657465
2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155849197
2-[[3-(4-methoxyphenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155825136
2-[[3-(4-methoxyphenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 171692594
2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine
CID 97438671

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid is COCCN1C2(CCN(Cc3nccs3)C2)c2ccccc2S1(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is XYTGCWJSFVBDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2.C2HF3O2/c1-23-10-9-20-17(14-4-2-3-5-15(14)25(20,21)22)6-8-19(13-17)12-16-18-7-11-24-16;3-2(4,5)1(6)7/h2-5,7,11H,6,8-10,12-13H2,1H3;(H,6,7).
What are the key properties of 2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid?
2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 493.53 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).