5-amino-2-benzyl-1,1-dioxo-1,2-benzothiazol-3-one

C14H12N2O3S — CID 62390068

IUPAC5-amino-2-benzyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESNc1ccc2c(c1)C(=O)N(Cc1ccccc1)S2(=O)=O
InChIInChI=1S/C14H12N2O3S/c15-11-6-7-13-12(8-11)14(17)16(20(13,18)19)9-10-4-2-1-3-5-10/h1-8H,9,15H2
InChIKeyJQXMZIKFARBGHD-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.61
Rot. Bonds2

About 5-amino-2-benzyl-1,1-dioxo-1,2-benzothiazol-3-one

5-amino-2-benzyl-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 62390068) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 5-amino-2-benzyl-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-amino-2-benzyl-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID62390068
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name5-amino-2-benzyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESNc1ccc2c(c1)C(=O)N(Cc1ccccc1)S2(=O)=O
InChIInChI=1S/C14H12N2O3S/c15-11-6-7-13-12(8-11)14(17)16(20(13,18)19)9-10-4-2-1-3-5-10/h1-8H,9,15H2
InChIKeyJQXMZIKFARBGHD-UHFFFAOYSA-N
XLogP1.61
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-Sulfamoyl-phenyl)-benzamide
CID 721954
N-Benzylsaccharin
CID 95841
4-(1,3-Dioxo-1,3-dihydro-isoindol-2-YL)-benzenesulfonamide
CID 3586494
N-[4-(Aminosulfonyl)phenyl]-2-mercaptobenzamide
CID 462919
2-[(2-Nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2952488
N,N-dimethyl-3-(3-oxo-1,2-benzothiazol-2-yl)benzenesulfonamide
CID 5040456
N,1-diethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 15944463
N,N-dimethyl-3-(3-oxo-1,2-benzothiazol-2-yl)benzamide
CID 16749996
4-methyl-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]benzamide
CID 738960
3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(2-isopropenylphenyl)propanamide
CID 1003709
2-methylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 2461859
N-[3-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 17617917

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-benzyl-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 5-amino-2-benzyl-1,1-dioxo-1,2-benzothiazol-3-one (CID 62390068) is 5-amino-2-benzyl-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-amino-2-benzyl-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 5-amino-2-benzyl-1,1-dioxo-1,2-benzothiazol-3-one is Nc1ccc2c(c1)C(=O)N(Cc1ccccc1)S2(=O)=O.
What is the InChIKey of 5-amino-2-benzyl-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is JQXMZIKFARBGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c15-11-6-7-13-12(8-11)14(17)16(20(13,18)19)9-10-4-2-1-3-5-10/h1-8H,9,15H2.
What are the key properties of 5-amino-2-benzyl-1,1-dioxo-1,2-benzothiazol-3-one?
5-amino-2-benzyl-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 288.33 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-benzyl-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 62390068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).