N-(2,5-dimethylpyrrol-1-yl)-1,1-dioxo-1,2-benzothiazol-3-amine

C13H13N3O2S — CID 79107428

IUPACN-(2,5-dimethylpyrrol-1-yl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCc1ccc(C)n1NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H13N3O2S/c1-9-7-8-10(2)16(9)14-13-11-5-3-4-6-12(11)19(17,18)15-13/h3-8H,1-2H3,(H,14,15)
InChIKeyGMTBOTSNYXTYBS-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.80
Rot. Bonds1

About N-(2,5-dimethylpyrrol-1-yl)-1,1-dioxo-1,2-benzothiazol-3-amine

N-(2,5-dimethylpyrrol-1-yl)-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 79107428) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is N-(2,5-dimethylpyrrol-1-yl)-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(2,5-dimethylpyrrol-1-yl)-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID79107428
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC NameN-(2,5-dimethylpyrrol-1-yl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCc1ccc(C)n1NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H13N3O2S/c1-9-7-8-10(2)16(9)14-13-11-5-3-4-6-12(11)19(17,18)15-13/h3-8H,1-2H3,(H,14,15)
InChIKeyGMTBOTSNYXTYBS-UHFFFAOYSA-N
XLogP1.80
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-N-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine
CID 4905675
(5Z)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6012686
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzenesulfonamide
CID 21230099
N-(2-methyl-6-nitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 71296505
N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 110193181
1,1-dioxo-N-(1,3-thiazol-2-yl)-1,2-benzothiazol-3-amine
CID 4770387
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 733227
1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine
CID 716643
sodium 1,1-dioxo-1,2-benzothiazol-3-olate
CID 23675258
potassium 1,1-dioxo-1,2-benzothiazol-3-olate
CID 23694166
1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
CID 2290434
N-(2,5-dichlorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 691376

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylpyrrol-1-yl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-(2,5-dimethylpyrrol-1-yl)-1,1-dioxo-1,2-benzothiazol-3-amine (CID 79107428) is N-(2,5-dimethylpyrrol-1-yl)-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(2,5-dimethylpyrrol-1-yl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(2,5-dimethylpyrrol-1-yl)-1,1-dioxo-1,2-benzothiazol-3-amine is Cc1ccc(C)n1NC1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-(2,5-dimethylpyrrol-1-yl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is GMTBOTSNYXTYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-9-7-8-10(2)16(9)14-13-11-5-3-4-6-12(11)19(17,18)15-13/h3-8H,1-2H3,(H,14,15).
What are the key properties of N-(2,5-dimethylpyrrol-1-yl)-1,1-dioxo-1,2-benzothiazol-3-amine?
N-(2,5-dimethylpyrrol-1-yl)-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 275.33 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylpyrrol-1-yl)-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 79107428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).