5-nitro-2-phenyl-1,2-benzothiazol-3-one

C13H8N2O3S — CID 22416272

IUPAC5-nitro-2-phenyl-1,2-benzothiazol-3-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2sn1-c1ccccc1
InChIInChI=1S/C13H8N2O3S/c16-13-11-8-10(15(17)18)6-7-12(11)19-14(13)9-4-2-1-3-5-9/h1-8H
InChIKeyMKTFTTAOICEELK-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.96
Rot. Bonds2

About 5-nitro-2-phenyl-1,2-benzothiazol-3-one

5-nitro-2-phenyl-1,2-benzothiazol-3-one (PubChem CID 22416272) has the molecular formula C13H8N2O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is 5-nitro-2-phenyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-nitro-2-phenyl-1,2-benzothiazol-3-one
PubChem CID22416272
Molecular FormulaC13H8N2O3S
Molecular Weight272.29 g/mol
Exact Mass272.03
IUPAC Name5-nitro-2-phenyl-1,2-benzothiazol-3-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2sn1-c1ccccc1
InChIInChI=1S/C13H8N2O3S/c16-13-11-8-10(15(17)18)6-7-12(11)19-14(13)9-4-2-1-3-5-9/h1-8H
InChIKeyMKTFTTAOICEELK-UHFFFAOYSA-N
XLogP2.96
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.96
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

2-phenyl-1,2-benzisothiazol-3-(2H)-one
CID 164981
2-(4-Methylphenyl)-2,3-dihydro-1,2-benzothiazol-3-one
CID 935415
1,2-Benzisoselenazol-3(2H)-one, 2-(4-nitrophenyl)-
CID 3067569
5-Fluoro-2-phenyl-1,2-benzothiazol-3-one
CID 22416235
N,N-dimethyl-3-(3-oxo-1,2-benzothiazol-2-yl)benzamide
CID 16749996
2-[(2-Nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2952488
6-Fluoro-2-phenyl-1,2-benzothiazol-3-one
CID 1510378
2-(3-Iodophenyl)-2,3-dihydro-1,2-benzothiazol-3-one
CID 25181207
2,3-Dihydroindol-1-yl-(3-nitrophenyl)methanone
CID 694109
2-(2-Fluorophenyl)-1,2-benzothiazol-3-one
CID 22416236
2-(4-Fluorophenyl)-1,2-benzothiazol-3-one
CID 22416276
ST039165
CID 729482

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-phenyl-1,2-benzothiazol-3-one?
The IUPAC name of 5-nitro-2-phenyl-1,2-benzothiazol-3-one (CID 22416272) is 5-nitro-2-phenyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-nitro-2-phenyl-1,2-benzothiazol-3-one?
The canonical SMILES for 5-nitro-2-phenyl-1,2-benzothiazol-3-one is O=c1c2cc([N+](=O)[O-])ccc2sn1-c1ccccc1.
What is the InChIKey of 5-nitro-2-phenyl-1,2-benzothiazol-3-one?
The InChIKey is MKTFTTAOICEELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3S/c16-13-11-8-10(15(17)18)6-7-12(11)19-14(13)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 5-nitro-2-phenyl-1,2-benzothiazol-3-one?
5-nitro-2-phenyl-1,2-benzothiazol-3-one has a molecular weight of 272.29 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-phenyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 22416272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).