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

C18H21N3O4S3 — CID 131650392

IUPAC1'-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
SMILESCc1nc(CN2C3(CCN(S(=O)(=O)C4CC4)C3)c3ccccc3S2(=O)=O)cs1
InChIInChI=1S/C18H21N3O4S3/c1-13-19-14(11-26-13)10-21-18(16-4-2-3-5-17(16)28(21,24)25)8-9-20(12-18)27(22,23)15-6-7-15/h2-5,11,15H,6-10,12H2,1H3
InChIKeyFOHHJDXQSHPATQ-UHFFFAOYSA-N
MW439.58 g/mol
LogP2.05
Rot. Bonds4

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

1'-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide (PubChem CID 131650392) has the molecular formula C18H21N3O4S3 and a molecular weight of 439.58 g/mol. Its IUPAC name is 1'-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide.

Molecular Properties

Compound Name1'-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
PubChem CID131650392
Molecular FormulaC18H21N3O4S3
Molecular Weight439.58 g/mol
Exact Mass439.07
IUPAC Name1'-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
SMILESCc1nc(CN2C3(CCN(S(=O)(=O)C4CC4)C3)c3ccccc3S2(=O)=O)cs1
InChIInChI=1S/C18H21N3O4S3/c1-13-19-14(11-26-13)10-21-18(16-4-2-3-5-17(16)28(21,24)25)8-9-20(12-18)27(22,23)15-6-7-15/h2-5,11,15H,6-10,12H2,1H3
InChIKeyFOHHJDXQSHPATQ-UHFFFAOYSA-N
XLogP2.05
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1'-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 131661401
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
2-(cyclopropylmethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 134073364
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
7-ethylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 131657994
[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-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 90485341
N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]cyclopropanesulfonamide
CID 155800148
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'-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The IUPAC name of 1'-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide (CID 131650392) is 1'-cyclopropylsulfonyl-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'-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The canonical SMILES for 1'-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide is Cc1nc(CN2C3(CCN(S(=O)(=O)C4CC4)C3)c3ccccc3S2(=O)=O)cs1.
What is the InChIKey of 1'-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The InChIKey is FOHHJDXQSHPATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S3/c1-13-19-14(11-26-13)10-21-18(16-4-2-3-5-17(16)28(21,24)25)8-9-20(12-18)27(22,23)15-6-7-15/h2-5,11,15H,6-10,12H2,1H3.
What are the key properties of 1'-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
1'-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide has a molecular weight of 439.58 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide is sourced from PubChem (CID 131650392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).