[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone

C18H20N2O4S2 — CID 118739512

IUPAC[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone
SMILESCOCCN1C2(CCN(C(=O)c3cccs3)C2)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H20N2O4S2/c1-24-11-10-20-18(14-5-2-3-7-16(14)26(20,22)23)8-9-19(13-18)17(21)15-6-4-12-25-15/h2-7,12H,8-11,13H2,1H3
InChIKeyHUCJARFIJYLFHK-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.14
Rot. Bonds4

About [2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone

[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone (PubChem CID 118739512) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is [2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone
PubChem CID118739512
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone
SMILESCOCCN1C2(CCN(C(=O)c3cccs3)C2)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H20N2O4S2/c1-24-11-10-20-18(14-5-2-3-7-16(14)26(20,22)23)8-9-19(13-18)17(21)15-6-4-12-25-15/h2-7,12H,8-11,13H2,1H3
InChIKeyHUCJARFIJYLFHK-UHFFFAOYSA-N
XLogP2.14
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one
CID 131657465
(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
N,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide
CID 118739375
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
(5R)-2-(2-methoxyethyl)-9-(thiophene-2-carbonyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98897395
2-methoxy-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 97370699
[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone
CID 97438807
(3R)-1-(2-methoxyethyl)-3-phenyl-8-(thiophene-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97383991
[8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155867496
(3,3-difluoropyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 122269158
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone?
The IUPAC name of [2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone (CID 118739512) is [2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone is COCCN1C2(CCN(C(=O)c3cccs3)C2)c2ccccc2S1(=O)=O.
What is the InChIKey of [2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone?
The InChIKey is HUCJARFIJYLFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-24-11-10-20-18(14-5-2-3-7-16(14)26(20,22)23)8-9-19(13-18)17(21)15-6-4-12-25-15/h2-7,12H,8-11,13H2,1H3.
What are the key properties of [2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone?
[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone has a molecular weight of 392.50 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 118739512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).