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

C21H22N4O2S2 — CID 134070038

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
SMILESCc1nc(CN2C3(CCN(Cc4cccnc4)C3)c3ccccc3S2(=O)=O)cs1
InChIInChI=1S/C21H22N4O2S2/c1-16-23-18(14-28-16)13-25-21(19-6-2-3-7-20(19)29(25,26)27)8-10-24(15-21)12-17-5-4-9-22-11-17/h2-7,9,11,14H,8,10,12-13,15H2,1H3
InChIKeyBMKMFLKJQVXELY-UHFFFAOYSA-N
MW426.57 g/mol
LogP3.15
Rot. Bonds4

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

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide (PubChem CID 134070038) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
PubChem CID134070038
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
SMILESCc1nc(CN2C3(CCN(Cc4cccnc4)C3)c3ccccc3S2(=O)=O)cs1
InChIInChI=1S/C21H22N4O2S2/c1-16-23-18(14-28-16)13-25-21(19-6-2-3-7-20(19)29(25,26)27)8-10-24(15-21)12-17-5-4-9-22-11-17/h2-7,9,11,14H,8,10,12-13,15H2,1H3
InChIKeyBMKMFLKJQVXELY-UHFFFAOYSA-N
XLogP3.15
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1'-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 131650392
2-methyl-4-[[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole
CID 97369906
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-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
CID 131669953
1-[(3R)-1,1-dioxo-2-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-2-(2-methylphenoxy)ethanone
CID 97438719
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
[10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-3-ylmethanone
CID 134077901
2-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 42405573
7-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)
CID 155831402

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The IUPAC name of 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) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide is Cc1nc(CN2C3(CCN(Cc4cccnc4)C3)c3ccccc3S2(=O)=O)cs1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The InChIKey is BMKMFLKJQVXELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-16-23-18(14-28-16)13-25-21(19-6-2-3-7-20(19)29(25,26)27)8-10-24(15-21)12-17-5-4-9-22-11-17/h2-7,9,11,14H,8,10,12-13,15H2,1H3.
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide has a molecular weight of 426.57 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide is sourced from PubChem (CID 134070038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).