1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine

C13H10N2O2S — CID 686902

IUPAC1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccccc2)c2ccccc21
InChIInChI=1S/C13H10N2O2S/c16-18(17)12-9-5-4-8-11(12)13(15-18)14-10-6-2-1-3-7-10/h1-9H,(H,14,15)
InChIKeyPMSHCTAHVFWNET-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.25
Rot. Bonds1

About 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine

1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine (PubChem CID 686902) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine
PubChem CID686902
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccccc2)c2ccccc21
InChIInChI=1S/C13H10N2O2S/c16-18(17)12-9-5-4-8-11(12)13(15-18)14-10-6-2-1-3-7-10/h1-9H,(H,14,15)
InChIKeyPMSHCTAHVFWNET-UHFFFAOYSA-N
XLogP2.25
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(3-((1,1-dioxidobenzo[d]isothiazol-3-yl)amino)phenyl)acetamide
CID 71607189
3-(1,2,3,4-Tetrahydroquinolyl)benzo[d]1,2-thiazole-1,1-dione
CID 683338
N-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine 1,1-dioxide
CID 2220129
4-[2-(4-Fluorophenyl)-4,5-dihydroimidazol-1-yl]benzenesulfonamide
CID 118710106
3-((2-(Pyrrolidin-1-yl)phenyl)amino)benzo[d]isothiazole 1,1-dioxide
CID 4905675
(1,1-Dioxo-1H-1lambda*6*-benzo[d]isothiazol-3-yl)-o-tolyl-amine
CID 730903
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanyl]-N-phenylacetamide
CID 5307202
N-[N-(2-ethylphenyl)-2,2,2-trifluoroethanimidoyl]benzenesulfonamide
CID 5557781
4-(1-Phenyl-4,5-dihydroimidazol-2-yl)benzenesulfonamide
CID 145951463
4-[1-(4-Fluorophenyl)-4,5-dihydroimidazol-2-yl]benzenesulfonamide
CID 145956347
N-(2,4-difluorophenyl)-4-fluoro-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 5883356
N-(2,4-difluorophenyl)-N'-(phenylsulfonyl)benzenecarboximidamide
CID 5886354

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine?
The IUPAC name of 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine (CID 686902) is 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine.
What is the SMILES notation for 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine?
The canonical SMILES for 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine is O=S1(=O)N=C(Nc2ccccc2)c2ccccc21.
What is the InChIKey of 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine?
The InChIKey is PMSHCTAHVFWNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c16-18(17)12-9-5-4-8-11(12)13(15-18)14-10-6-2-1-3-7-10/h1-9H,(H,14,15).
What are the key properties of 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine?
1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine has a molecular weight of 258.30 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine is sourced from PubChem (CID 686902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).