2-benzyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one

C14H9N3O6S — CID 6091464

IUPAC2-benzyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one
SMILESO=C1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2S(=O)N1Cc1ccccc1
InChIInChI=1S/C14H9N3O6S/c18-14-13-11(17(21)22)6-10(16(19)20)7-12(13)24(23)15(14)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyQLSAUETWQATGKK-UHFFFAOYSA-N
MW347.31 g/mol
LogP2.18
Rot. Bonds4

About 2-benzyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one

2-benzyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one (PubChem CID 6091464) has the molecular formula C14H9N3O6S and a molecular weight of 347.31 g/mol. Its IUPAC name is 2-benzyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-benzyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one
PubChem CID6091464
Molecular FormulaC14H9N3O6S
Molecular Weight347.31 g/mol
Exact Mass347.02
IUPAC Name2-benzyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one
SMILESO=C1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2S(=O)N1Cc1ccccc1
InChIInChI=1S/C14H9N3O6S/c18-14-13-11(17(21)22)6-10(16(19)20)7-12(13)24(23)15(14)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyQLSAUETWQATGKK-UHFFFAOYSA-N
XLogP2.18
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 52.18
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-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
2-[(2-Nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2952488
(2,3-Dihydro-indol-1-yl)-(2,4-dinitro-phenyl)-methanone
CID 3101357
2-(4-Bromophenyl)-4,6-dinitro-1,2-benzothiazol-3-one
CID 4333778
2-[(4-Nitrophenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 2089779
3-nitro-N-[2-(pyrrolidin-1-ylcarbonyl)phenyl]benzenesulfonamide
CID 2962812
2-[(3-Nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 3657160
2-[2-(2-Nitrophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 76310908
N-[2-[6-(hydroxyamino)-6-oxohexyl]-1,1,3-trioxo-1,2-benzothiazol-6-yl]-4-nitrobenzamide
CID 76332307

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-benzyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one (CID 6091464) is 2-benzyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-benzyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-benzyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one is O=C1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2S(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one?
The InChIKey is QLSAUETWQATGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O6S/c18-14-13-11(17(21)22)6-10(16(19)20)7-12(13)24(23)15(14)8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 2-benzyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one?
2-benzyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one has a molecular weight of 347.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 6091464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).