5-nitro-2-(2-pyridin-2-ylpropan-2-yl)-1,2-benzothiazol-3-one

C15H13N3O3S — CID 129057002

IUPAC5-nitro-2-(2-pyridin-2-ylpropan-2-yl)-1,2-benzothiazol-3-one
SMILESCC(C)(c1ccccn1)n1sc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C15H13N3O3S/c1-15(2,13-5-3-4-8-16-13)17-14(19)11-9-10(18(20)21)6-7-12(11)22-17/h3-9H,1-2H3
InChIKeyYKCWUAGXYMUHLF-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.15
Rot. Bonds3

About 5-nitro-2-(2-pyridin-2-ylpropan-2-yl)-1,2-benzothiazol-3-one

5-nitro-2-(2-pyridin-2-ylpropan-2-yl)-1,2-benzothiazol-3-one (PubChem CID 129057002) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 5-nitro-2-(2-pyridin-2-ylpropan-2-yl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-nitro-2-(2-pyridin-2-ylpropan-2-yl)-1,2-benzothiazol-3-one
PubChem CID129057002
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name5-nitro-2-(2-pyridin-2-ylpropan-2-yl)-1,2-benzothiazol-3-one
SMILESCC(C)(c1ccccn1)n1sc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C15H13N3O3S/c1-15(2,13-5-3-4-8-16-13)17-14(19)11-9-10(18(20)21)6-7-12(11)22-17/h3-9H,1-2H3
InChIKeyYKCWUAGXYMUHLF-UHFFFAOYSA-N
XLogP3.15
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethyl-5-nitro-1,2-benzothiazol-3-one
CID 21281700
2-(4-chlorophenyl)-5-nitro-1,2-benzothiazol-3-one
CID 56683581
2-nitrothioxanthen-9-one
CID 12754955
(2R)-5-nitro-2-pyridin-2-ylindene-1,3-dione
CID 98115653
8-nitropyrimido[2,1-b]quinazolin-6-one
CID 15548245
2-(2-fluoro-5-nitrophenyl)pyrimidine
CID 22473571
N-methyl-4-nitro-2-pyridin-2-ylaniline
CID 58174468
4-nitro-2-pyridin-2-ylbenzenethiol
CID 135604753
bis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate
CID 139076627
3,5-dinitro-N-(tripyridin-2-ylmethyl)benzamide
CID 139072422
5-nitro-3-phenyl-1,2-benzothiazole
CID 12614594
1-(4-nitrophenyl)pyrimidin-2-one
CID 59260079

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2-pyridin-2-ylpropan-2-yl)-1,2-benzothiazol-3-one?
The IUPAC name of 5-nitro-2-(2-pyridin-2-ylpropan-2-yl)-1,2-benzothiazol-3-one (CID 129057002) is 5-nitro-2-(2-pyridin-2-ylpropan-2-yl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-nitro-2-(2-pyridin-2-ylpropan-2-yl)-1,2-benzothiazol-3-one?
The canonical SMILES for 5-nitro-2-(2-pyridin-2-ylpropan-2-yl)-1,2-benzothiazol-3-one is CC(C)(c1ccccn1)n1sc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 5-nitro-2-(2-pyridin-2-ylpropan-2-yl)-1,2-benzothiazol-3-one?
The InChIKey is YKCWUAGXYMUHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-15(2,13-5-3-4-8-16-13)17-14(19)11-9-10(18(20)21)6-7-12(11)22-17/h3-9H,1-2H3.
What are the key properties of 5-nitro-2-(2-pyridin-2-ylpropan-2-yl)-1,2-benzothiazol-3-one?
5-nitro-2-(2-pyridin-2-ylpropan-2-yl)-1,2-benzothiazol-3-one has a molecular weight of 315.35 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(2-pyridin-2-ylpropan-2-yl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 129057002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).