2-(cyclopropylmethyl)-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide

C19H22N2O2S2 — CID 134070009

IUPAC2-(cyclopropylmethyl)-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
SMILESO=S1(=O)c2ccccc2C2(CCN(Cc3ccsc3)C2)N1CC1CC1
InChIInChI=1S/C19H22N2O2S2/c22-25(23)18-4-2-1-3-17(18)19(21(25)12-15-5-6-15)8-9-20(14-19)11-16-7-10-24-13-16/h1-4,7,10,13,15H,5-6,8-9,11-12,14H2
InChIKeyZYILNZGYBHCKSX-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.26
Rot. Bonds4

About 2-(cyclopropylmethyl)-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide

2-(cyclopropylmethyl)-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide (PubChem CID 134070009) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
PubChem CID134070009
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC Name2-(cyclopropylmethyl)-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
SMILESO=S1(=O)c2ccccc2C2(CCN(Cc3ccsc3)C2)N1CC1CC1
InChIInChI=1S/C19H22N2O2S2/c22-25(23)18-4-2-1-3-17(18)19(21(25)12-15-5-6-15)8-9-20(14-19)11-16-7-10-24-13-16/h1-4,7,10,13,15H,5-6,8-9,11-12,14H2
InChIKeyZYILNZGYBHCKSX-UHFFFAOYSA-N
XLogP3.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155857115
2-(cyclopropylmethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 134073364
[2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone
CID 134076850
[2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone
CID 134070007
2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine
CID 97438671
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
(6R)-11-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97372753
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'-(thiophen-3-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide
CID 131668736
(3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 97377225
1'-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 131650392
1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155835236

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The IUPAC name of 2-(cyclopropylmethyl)-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide (CID 134070009) is 2-(cyclopropylmethyl)-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide.
What is the SMILES notation for 2-(cyclopropylmethyl)-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The canonical SMILES for 2-(cyclopropylmethyl)-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide is O=S1(=O)c2ccccc2C2(CCN(Cc3ccsc3)C2)N1CC1CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The InChIKey is ZYILNZGYBHCKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c22-25(23)18-4-2-1-3-17(18)19(21(25)12-15-5-6-15)8-9-20(14-19)11-16-7-10-24-13-16/h1-4,7,10,13,15H,5-6,8-9,11-12,14H2.
What are the key properties of 2-(cyclopropylmethyl)-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
2-(cyclopropylmethyl)-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide has a molecular weight of 374.53 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide is sourced from PubChem (CID 134070009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).