1'-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide

C16H19N3O4S3 — CID 131661401

IUPAC1'-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
SMILESCc1nc(CN2C3(CCN(S(C)(=O)=O)C3)c3ccccc3S2(=O)=O)cs1
InChIInChI=1S/C16H19N3O4S3/c1-12-17-13(10-24-12)9-19-16(7-8-18(11-16)25(2,20)21)14-5-3-4-6-15(14)26(19,22)23/h3-6,10H,7-9,11H2,1-2H3
InChIKeyJBXFCTBCNFGSEJ-UHFFFAOYSA-N
MW413.55 g/mol
LogP1.52
Rot. Bonds3

About 1'-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide

1'-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide (PubChem CID 131661401) has the molecular formula C16H19N3O4S3 and a molecular weight of 413.55 g/mol. Its IUPAC name is 1'-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide.

Molecular Properties

Compound Name1'-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
PubChem CID131661401
Molecular FormulaC16H19N3O4S3
Molecular Weight413.55 g/mol
Exact Mass413.05
IUPAC Name1'-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
SMILESCc1nc(CN2C3(CCN(S(C)(=O)=O)C3)c3ccccc3S2(=O)=O)cs1
InChIInChI=1S/C16H19N3O4S3/c1-12-17-13(10-24-12)9-19-16(7-8-18(11-16)25(2,20)21)14-5-3-4-6-15(14)26(19,22)23/h3-6,10H,7-9,11H2,1-2H3
InChIKeyJBXFCTBCNFGSEJ-UHFFFAOYSA-N
XLogP1.52
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1'-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 131650392
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
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-methoxyphenyl)-[(3S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]methanone
CID 97438797
(3R)-2-(2-methoxyethyl)-1'-methylsulfonylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 97438635
2-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 90485341
7-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155855511
2-(cyclopropylmethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 134073364
1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 134076576
7-ethylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 131657994
cyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone
CID 131668764
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 1'-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The IUPAC name of 1'-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide (CID 131661401) is 1'-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide.
What is the SMILES notation for 1'-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The canonical SMILES for 1'-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide is Cc1nc(CN2C3(CCN(S(C)(=O)=O)C3)c3ccccc3S2(=O)=O)cs1.
What is the InChIKey of 1'-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The InChIKey is JBXFCTBCNFGSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S3/c1-12-17-13(10-24-12)9-19-16(7-8-18(11-16)25(2,20)21)14-5-3-4-6-15(14)26(19,22)23/h3-6,10H,7-9,11H2,1-2H3.
What are the key properties of 1'-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
1'-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide has a molecular weight of 413.55 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide is sourced from PubChem (CID 131661401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).