4-(benzylamino)-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one

C15H13N3O4S — CID 5368394

IUPAC4-(benzylamino)-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one
SMILESCN1C(=O)c2c(NCc3ccccc3)cc([N+](=O)[O-])cc2S1=O
InChIInChI=1S/C15H13N3O4S/c1-17-15(19)14-12(16-9-10-5-3-2-4-6-10)7-11(18(20)21)8-13(14)23(17)22/h2-8,16H,9H2,1H3
InChIKeyNBCXGBPSEUYCMP-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.32
Rot. Bonds4

About 4-(benzylamino)-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one

4-(benzylamino)-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one (PubChem CID 5368394) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is 4-(benzylamino)-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-(benzylamino)-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one
PubChem CID5368394
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name4-(benzylamino)-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one
SMILESCN1C(=O)c2c(NCc3ccccc3)cc([N+](=O)[O-])cc2S1=O
InChIInChI=1S/C15H13N3O4S/c1-17-15(19)14-12(16-9-10-5-3-2-4-6-10)7-11(18(20)21)8-13(14)23(17)22/h2-8,16H,9H2,1H3
InChIKeyNBCXGBPSEUYCMP-UHFFFAOYSA-N
XLogP2.32
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
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-Benzyl-6-nitro-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 620237
2-Benzyl-4,6-dinitro-1,2-benzothiazol-3-one
CID 4652205
2-methyl-4-[2-(1-methylethylidene)hydrazino]-6-nitro-1H-1,2-benzisothiazole-1,3(2H)-dione
CID 5378449
4,6-bisnitro-1,2-benzisothiazol-3(2H)-one 1-oxide
CID 6251866
1,2-Benzisothiazol-3(2H)-one, 4,6-dinitro-2-(phenylmethyl)-, 1-oxide
CID 6091464
N-hydroxy-4-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide
CID 122186703
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-nitrobenzamide
CID 8100177
N-hydroxy-6-[1,1,3-trioxo-6-[(2-phenylacetyl)amino]-1,2-benzothiazol-2-yl]hexanamide
CID 76314186
N-[2-[5-(hydroxyamino)-5-oxopentyl]-1,1,3-trioxo-1,2-benzothiazol-6-yl]benzamide
CID 76321448
N-[2-[6-(hydroxyamino)-6-oxohexyl]-1,1,3-trioxo-1,2-benzothiazol-6-yl]-4-nitrobenzamide
CID 76332307
N-[2-[6-(hydroxyamino)-6-oxohexyl]-1,1,3-trioxo-1,2-benzothiazol-6-yl]benzamide
CID 76335939
N-hydroxy-4-[3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide
CID 122186704

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one?
The IUPAC name of 4-(benzylamino)-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one (CID 5368394) is 4-(benzylamino)-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-(benzylamino)-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one?
The canonical SMILES for 4-(benzylamino)-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one is CN1C(=O)c2c(NCc3ccccc3)cc([N+](=O)[O-])cc2S1=O.
What is the InChIKey of 4-(benzylamino)-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one?
The InChIKey is NBCXGBPSEUYCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-17-15(19)14-12(16-9-10-5-3-2-4-6-10)7-11(18(20)21)8-13(14)23(17)22/h2-8,16H,9H2,1H3.
What are the key properties of 4-(benzylamino)-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one?
4-(benzylamino)-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one has a molecular weight of 331.35 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 5368394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).