(3S)-1'-(2-methoxyethyl)-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide

C14H20N2O3S — CID 97438588

IUPAC(3S)-1'-(2-methoxyethyl)-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
SMILESCOCCN1CC[C@@]2(C1)c1ccccc1S(=O)(=O)N2C
InChIInChI=1S/C14H20N2O3S/c1-15-14(7-8-16(11-14)9-10-19-2)12-5-3-4-6-13(12)20(15,17)18/h3-6H,7-11H2,1-2H3/t14-/m1/s1
InChIKeyGTDLEHRITWUHBT-CQSZACIVSA-N
MW296.39 g/mol
LogP0.87
Rot. Bonds3

About (3S)-1'-(2-methoxyethyl)-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide

(3S)-1'-(2-methoxyethyl)-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide (PubChem CID 97438588) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (3S)-1'-(2-methoxyethyl)-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide.

Molecular Properties

Compound Name(3S)-1'-(2-methoxyethyl)-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
PubChem CID97438588
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(3S)-1'-(2-methoxyethyl)-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
SMILESCOCCN1CC[C@@]2(C1)c1ccccc1S(=O)(=O)N2C
InChIInChI=1S/C14H20N2O3S/c1-15-14(7-8-16(11-14)9-10-19-2)12-5-3-4-6-13(12)20(15,17)18/h3-6H,7-11H2,1-2H3/t14-/m1/s1
InChIKeyGTDLEHRITWUHBT-CQSZACIVSA-N
XLogP0.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 134076576
(3R)-2-(2-methoxyethyl)-1'-methylsulfonylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 97438635
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
[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone
CID 118739512
3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one
CID 131657465
4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinoline
CID 176702760
2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine
CID 97438671
2-(cyclopropylmethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 134073364
2-methoxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]ethanone
CID 131642192
ethane;1-(2-methoxyethyl)-3,3-dimethylpyrrolidine
CID 142009512
[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone
CID 97438807
N,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide
CID 118739375

Frequently Asked Questions

What is the IUPAC name of (3S)-1'-(2-methoxyethyl)-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The IUPAC name of (3S)-1'-(2-methoxyethyl)-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide (CID 97438588) is (3S)-1'-(2-methoxyethyl)-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide.
What is the SMILES notation for (3S)-1'-(2-methoxyethyl)-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The canonical SMILES for (3S)-1'-(2-methoxyethyl)-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide is COCCN1CC[C@@]2(C1)c1ccccc1S(=O)(=O)N2C.
What is the InChIKey of (3S)-1'-(2-methoxyethyl)-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The InChIKey is GTDLEHRITWUHBT-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-15-14(7-8-16(11-14)9-10-19-2)12-5-3-4-6-13(12)20(15,17)18/h3-6H,7-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (3S)-1'-(2-methoxyethyl)-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
(3S)-1'-(2-methoxyethyl)-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide has a molecular weight of 296.39 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-(2-methoxyethyl)-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide is sourced from PubChem (CID 97438588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).