4-azido-6-nitro-2-phenyl-1,2-benzothiazol-3-one

C13H7N5O3S — CID 3348111

IUPAC4-azido-6-nitro-2-phenyl-1,2-benzothiazol-3-one
SMILES[N-]=[N+]=Nc1cc([N+](=O)[O-])cc2sn(-c3ccccc3)c(=O)c12
InChIInChI=1S/C13H7N5O3S/c14-16-15-10-6-9(18(20)21)7-11-12(10)13(19)17(22-11)8-4-2-1-3-5-8/h1-7H
InChIKeyAYZDQVYNYJBLIC-UHFFFAOYSA-N
MW313.30 g/mol
LogP3.90
Rot. Bonds3

About 4-azido-6-nitro-2-phenyl-1,2-benzothiazol-3-one

4-azido-6-nitro-2-phenyl-1,2-benzothiazol-3-one (PubChem CID 3348111) has the molecular formula C13H7N5O3S and a molecular weight of 313.30 g/mol. Its IUPAC name is 4-azido-6-nitro-2-phenyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-azido-6-nitro-2-phenyl-1,2-benzothiazol-3-one
PubChem CID3348111
Molecular FormulaC13H7N5O3S
Molecular Weight313.30 g/mol
Exact Mass313.03
IUPAC Name4-azido-6-nitro-2-phenyl-1,2-benzothiazol-3-one
SMILES[N-]=[N+]=Nc1cc([N+](=O)[O-])cc2sn(-c3ccccc3)c(=O)c12
InChIInChI=1S/C13H7N5O3S/c14-16-15-10-6-9(18(20)21)7-11-12(10)13(19)17(22-11)8-4-2-1-3-5-8/h1-7H
InChIKeyAYZDQVYNYJBLIC-UHFFFAOYSA-N
XLogP3.90
TPSA113.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Benzyl-4,6-dinitro-1,2-benzothiazol-3-one
CID 4652205
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
6-Nitro-2-(2-phenylethyl)-1,2-benzothiazol-3-one
CID 155553071
2-Benzyl-6-nitro-1,2-benzothiazol-3-one
CID 703058
6-Nitro-2-phenyl-1,2-benzothiazol-3-one
CID 686211
2-Benzyl-4-hydrazinyl-6-nitro-1-oxo-1,2-benzothiazol-3-one
CID 5785910
1,2-Benzisothiazol-3(2H)-one, 6-nitro-2-phenyl-, 1,1-dioxide
CID 627605
2-(4-Fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one
CID 4917291
2-(3-Fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one
CID 4917292
2-(2-Fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one
CID 4917293
2-(3-Chloro-4-fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one
CID 8033400

Frequently Asked Questions

What is the IUPAC name of 4-azido-6-nitro-2-phenyl-1,2-benzothiazol-3-one?
The IUPAC name of 4-azido-6-nitro-2-phenyl-1,2-benzothiazol-3-one (CID 3348111) is 4-azido-6-nitro-2-phenyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-azido-6-nitro-2-phenyl-1,2-benzothiazol-3-one?
The canonical SMILES for 4-azido-6-nitro-2-phenyl-1,2-benzothiazol-3-one is [N-]=[N+]=Nc1cc([N+](=O)[O-])cc2sn(-c3ccccc3)c(=O)c12.
What is the InChIKey of 4-azido-6-nitro-2-phenyl-1,2-benzothiazol-3-one?
The InChIKey is AYZDQVYNYJBLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N5O3S/c14-16-15-10-6-9(18(20)21)7-11-12(10)13(19)17(22-11)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 4-azido-6-nitro-2-phenyl-1,2-benzothiazol-3-one?
4-azido-6-nitro-2-phenyl-1,2-benzothiazol-3-one has a molecular weight of 313.30 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-6-nitro-2-phenyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 3348111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).