6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one

C13H8N2O5S — CID 627605

IUPAC6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
SMILESO=C1c2ccc([N+](=O)[O-])cc2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C13H8N2O5S/c16-13-11-7-6-10(15(17)18)8-12(11)21(19,20)14(13)9-4-2-1-3-5-9/h1-8H
InChIKeyFASUMANJBDEXRK-UHFFFAOYSA-N
MW304.28 g/mol
LogP1.94
Rot. Bonds2

About 6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one

6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one (PubChem CID 627605) has the molecular formula C13H8N2O5S and a molecular weight of 304.28 g/mol. Its IUPAC name is 6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
PubChem CID627605
Molecular FormulaC13H8N2O5S
Molecular Weight304.28 g/mol
Exact Mass304.02
IUPAC Name6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
SMILESO=C1c2ccc([N+](=O)[O-])cc2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C13H8N2O5S/c16-13-11-7-6-10(15(17)18)8-12(11)21(19,20)14(13)9-4-2-1-3-5-9/h1-8H
InChIKeyFASUMANJBDEXRK-UHFFFAOYSA-N
XLogP1.94
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-1-phenylindole-2,3-dione
CID 2750946
2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid
CID 65443021
2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 79381510
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 103072296
2-benzhydryl-5-nitroisoindole-1,3-dione
CID 67652048
2-(4-chlorophenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 2138494
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione
CID 17018691
2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46369426
N-hydroxy-4-[(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzamide
CID 122186716
2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 22095886

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one?
The IUPAC name of 6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one (CID 627605) is 6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one?
The canonical SMILES for 6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one is O=C1c2ccc([N+](=O)[O-])cc2S(=O)(=O)N1c1ccccc1.
What is the InChIKey of 6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one?
The InChIKey is FASUMANJBDEXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O5S/c16-13-11-7-6-10(15(17)18)8-12(11)21(19,20)14(13)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one?
6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one has a molecular weight of 304.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 627605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).