4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-(1,3-thiazol-2-yl)piperazin-2-one

C13H11N5O3S3 — CID 134161910

IUPAC4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-(1,3-thiazol-2-yl)piperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2cccc3nsnc23)CCN1c1nccs1
InChIInChI=1S/C13H11N5O3S3/c19-11-8-17(5-6-18(11)13-14-4-7-22-13)24(20,21)10-3-1-2-9-12(10)16-23-15-9/h1-4,7H,5-6,8H2
InChIKeyGQEDJMHJGPKSHK-UHFFFAOYSA-N
MW381.46 g/mol
LogP1.19
Rot. Bonds3

About 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-(1,3-thiazol-2-yl)piperazin-2-one

4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-(1,3-thiazol-2-yl)piperazin-2-one (PubChem CID 134161910) has the molecular formula C13H11N5O3S3 and a molecular weight of 381.46 g/mol. Its IUPAC name is 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-(1,3-thiazol-2-yl)piperazin-2-one.

Molecular Properties

Compound Name4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-(1,3-thiazol-2-yl)piperazin-2-one
PubChem CID134161910
Molecular FormulaC13H11N5O3S3
Molecular Weight381.46 g/mol
Exact Mass381.00
IUPAC Name4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-(1,3-thiazol-2-yl)piperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2cccc3nsnc23)CCN1c1nccs1
InChIInChI=1S/C13H11N5O3S3/c19-11-8-17(5-6-18(11)13-14-4-7-22-13)24(20,21)10-3-1-2-9-12(10)16-23-15-9/h1-4,7H,5-6,8H2
InChIKeyGQEDJMHJGPKSHK-UHFFFAOYSA-N
XLogP1.19
TPSA96.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole
CID 121191286
4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-2,1,3-benzothiadiazole
CID 72864894
4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole
CID 46384830
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300390
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-amine
CID 102977572
methyl 4-methoxy-3-[3-oxo-4-(1,3-thiazol-2-yl)piperazin-1-yl]sulfonylbenzoate
CID 134161932
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
CID 56898413
4-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylsulfonyl)-2,1,3-benzothiadiazole
CID 163350944
4-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 22585591
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 3459018
trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol
CID 155959795

Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-(1,3-thiazol-2-yl)piperazin-2-one?
The IUPAC name of 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-(1,3-thiazol-2-yl)piperazin-2-one (CID 134161910) is 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-(1,3-thiazol-2-yl)piperazin-2-one.
What is the SMILES notation for 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-(1,3-thiazol-2-yl)piperazin-2-one?
The canonical SMILES for 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-(1,3-thiazol-2-yl)piperazin-2-one is O=C1CN(S(=O)(=O)c2cccc3nsnc23)CCN1c1nccs1.
What is the InChIKey of 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-(1,3-thiazol-2-yl)piperazin-2-one?
The InChIKey is GQEDJMHJGPKSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3S3/c19-11-8-17(5-6-18(11)13-14-4-7-22-13)24(20,21)10-3-1-2-9-12(10)16-23-15-9/h1-4,7H,5-6,8H2.
What are the key properties of 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-(1,3-thiazol-2-yl)piperazin-2-one?
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-(1,3-thiazol-2-yl)piperazin-2-one has a molecular weight of 381.46 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-(1,3-thiazol-2-yl)piperazin-2-one is sourced from PubChem (CID 134161910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).