6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine

C23H21N3O6S — CID 71296474

IUPAC6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2N(CCOc1ccccc1)CCOc1ccccc1
InChIInChI=1S/C23H21N3O6S/c27-26(28)18-11-12-21-22(17-18)33(29,30)24-23(21)25(13-15-31-19-7-3-1-4-8-19)14-16-32-20-9-5-2-6-10-20/h1-12,17H,13-16H2
InChIKeyGTKJJGCTXMWDSS-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.50
Rot. Bonds9

About 6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine

6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine (PubChem CID 71296474) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is 6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine.

Molecular Properties

Compound Name6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine
PubChem CID71296474
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2N(CCOc1ccccc1)CCOc1ccccc1
InChIInChI=1S/C23H21N3O6S/c27-26(28)18-11-12-21-22(17-18)33(29,30)24-23(21)25(13-15-31-19-7-3-1-4-8-19)14-16-32-20-9-5-2-6-10-20/h1-12,17H,13-16H2
InChIKeyGTKJJGCTXMWDSS-UHFFFAOYSA-N
XLogP3.50
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.50
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'}

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Related Compounds

azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate
CID 110209394
N-(2-ethoxyphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 3941145
3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide
CID 2841116
3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide
CID 71296428
2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile
CID 9113148
1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene
CID 86684782
1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
5-nitro-2-(3-phenoxypropoxy)benzaldehyde
CID 60602345
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile
CID 21229809
2-methyl-5-nitro-N-(2-phenoxyethyl)aniline
CID 60720575
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
N-(2-hydroxy-4-nitrophenyl)-3-phenoxypropanamide
CID 108807000

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine?
The IUPAC name of 6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine (CID 71296474) is 6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine.
What is the SMILES notation for 6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine?
The canonical SMILES for 6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine is O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2N(CCOc1ccccc1)CCOc1ccccc1.
What is the InChIKey of 6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine?
The InChIKey is GTKJJGCTXMWDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c27-26(28)18-11-12-21-22(17-18)33(29,30)24-23(21)25(13-15-31-19-7-3-1-4-8-19)14-16-32-20-9-5-2-6-10-20/h1-12,17H,13-16H2.
What are the key properties of 6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine?
6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine has a molecular weight of 467.50 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine is sourced from PubChem (CID 71296474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).