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

C8H5N5O3S — CID 4010367

IUPAC4-azido-2-methyl-6-nitro-1,2-benzothiazol-3-one
SMILESCn1sc2cc([N+](=O)[O-])cc(N=[N+]=[N-])c2c1=O
InChIInChI=1S/C8H5N5O3S/c1-12-8(14)7-5(10-11-9)2-4(13(15)16)3-6(7)17-12/h2-3H,1H3
InChIKeyLNDJLVPWSWYRGZ-UHFFFAOYSA-N
MW251.23 g/mol
LogP2.45
Rot. Bonds2

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

4-azido-2-methyl-6-nitro-1,2-benzothiazol-3-one (PubChem CID 4010367) has the molecular formula C8H5N5O3S and a molecular weight of 251.23 g/mol. Its IUPAC name is 4-azido-2-methyl-6-nitro-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-azido-2-methyl-6-nitro-1,2-benzothiazol-3-one
PubChem CID4010367
Molecular FormulaC8H5N5O3S
Molecular Weight251.23 g/mol
Exact Mass251.01
IUPAC Name4-azido-2-methyl-6-nitro-1,2-benzothiazol-3-one
SMILESCn1sc2cc([N+](=O)[O-])cc(N=[N+]=[N-])c2c1=O
InChIInChI=1S/C8H5N5O3S/c1-12-8(14)7-5(10-11-9)2-4(13(15)16)3-6(7)17-12/h2-3H,1H3
InChIKeyLNDJLVPWSWYRGZ-UHFFFAOYSA-N
XLogP2.45
TPSA113.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 52.45
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-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
2-Benzyl-6-nitro-1,2-benzothiazol-3-one
CID 703058
2-Benzyl-4-hydrazinyl-6-nitro-1-oxo-1,2-benzothiazol-3-one
CID 5785910
4-Azido-6-nitro-2-phenyl-1,2-benzothiazol-3-one
CID 3348111
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
methyl (4,6-dinitro-3-oxo-1,2-benzothiazol-2(3H)-yl)acetate
CID 620367
methyl (4,6-dinitro-1-oxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetate
CID 5375383

Frequently Asked Questions

What is the IUPAC name of 4-azido-2-methyl-6-nitro-1,2-benzothiazol-3-one?
The IUPAC name of 4-azido-2-methyl-6-nitro-1,2-benzothiazol-3-one (CID 4010367) is 4-azido-2-methyl-6-nitro-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-azido-2-methyl-6-nitro-1,2-benzothiazol-3-one?
The canonical SMILES for 4-azido-2-methyl-6-nitro-1,2-benzothiazol-3-one is Cn1sc2cc([N+](=O)[O-])cc(N=[N+]=[N-])c2c1=O.
What is the InChIKey of 4-azido-2-methyl-6-nitro-1,2-benzothiazol-3-one?
The InChIKey is LNDJLVPWSWYRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5O3S/c1-12-8(14)7-5(10-11-9)2-4(13(15)16)3-6(7)17-12/h2-3H,1H3.
What are the key properties of 4-azido-2-methyl-6-nitro-1,2-benzothiazol-3-one?
4-azido-2-methyl-6-nitro-1,2-benzothiazol-3-one has a molecular weight of 251.23 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2-methyl-6-nitro-1,2-benzothiazol-3-one is sourced from PubChem (CID 4010367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).