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

C14H9N3O5S — CID 4652205

IUPAC2-benzyl-4,6-dinitro-1,2-benzothiazol-3-one
SMILESO=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1Cc1ccccc1
InChIInChI=1S/C14H9N3O5S/c18-14-13-11(17(21)22)6-10(16(19)20)7-12(13)23-15(14)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyWACNBAVOQAQCIG-UHFFFAOYSA-N
MW331.31 g/mol
LogP2.93
Rot. Bonds4

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

2-benzyl-4,6-dinitro-1,2-benzothiazol-3-one (PubChem CID 4652205) has the molecular formula C14H9N3O5S and a molecular weight of 331.31 g/mol. Its IUPAC name is 2-benzyl-4,6-dinitro-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-benzyl-4,6-dinitro-1,2-benzothiazol-3-one
PubChem CID4652205
Molecular FormulaC14H9N3O5S
Molecular Weight331.31 g/mol
Exact Mass331.03
IUPAC Name2-benzyl-4,6-dinitro-1,2-benzothiazol-3-one
SMILESO=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1Cc1ccccc1
InChIInChI=1S/C14H9N3O5S/c18-14-13-11(17(21)22)6-10(16(19)20)7-12(13)23-15(14)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyWACNBAVOQAQCIG-UHFFFAOYSA-N
XLogP2.93
TPSA108.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-benzyl-4,6-dinitro-1,2-benzothiazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Benzyl-6-nitro-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 620237
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
(2,4-Dinitrophenyl)-pyrrolidin-1-ylmethanone
CID 1733315
(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
1,2-Benzisothiazol-3(2H)-one, 4,6-dinitro-2-(phenylmethyl)-, 1-oxide
CID 6091464
2-[(4-Nitrophenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 2089779
2-[2-(2-Nitrophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 76310908
6-Nitro-2-(2-phenylethyl)-1,2-benzothiazol-3-one
CID 155553071
2-Benzyl-6-nitro-1,2-benzothiazol-3-one
CID 703058
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 2-benzyl-4,6-dinitro-1,2-benzothiazol-3-one?
The IUPAC name of 2-benzyl-4,6-dinitro-1,2-benzothiazol-3-one (CID 4652205) is 2-benzyl-4,6-dinitro-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-benzyl-4,6-dinitro-1,2-benzothiazol-3-one?
The canonical SMILES for 2-benzyl-4,6-dinitro-1,2-benzothiazol-3-one is O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4,6-dinitro-1,2-benzothiazol-3-one?
The InChIKey is WACNBAVOQAQCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O5S/c18-14-13-11(17(21)22)6-10(16(19)20)7-12(13)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-1,2-benzothiazol-3-one?
2-benzyl-4,6-dinitro-1,2-benzothiazol-3-one has a molecular weight of 331.31 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,6-dinitro-1,2-benzothiazol-3-one is sourced from PubChem (CID 4652205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).