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

C19H13N3O4S — CID 90643932

IUPAC6-nitro-1,1-dioxo-N-(3-phenylphenyl)-1,2-benzothiazol-3-amine
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C19H13N3O4S/c23-22(24)16-9-10-17-18(12-16)27(25,26)21-19(17)20-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-12H,(H,20,21)
InChIKeyQAZRYYZMAAGOHN-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.82
Rot. Bonds3

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

6-nitro-1,1-dioxo-N-(3-phenylphenyl)-1,2-benzothiazol-3-amine (PubChem CID 90643932) has the molecular formula C19H13N3O4S and a molecular weight of 379.40 g/mol. Its IUPAC name is 6-nitro-1,1-dioxo-N-(3-phenylphenyl)-1,2-benzothiazol-3-amine.

Molecular Properties

Compound Name6-nitro-1,1-dioxo-N-(3-phenylphenyl)-1,2-benzothiazol-3-amine
PubChem CID90643932
Molecular FormulaC19H13N3O4S
Molecular Weight379.40 g/mol
Exact Mass379.06
IUPAC Name6-nitro-1,1-dioxo-N-(3-phenylphenyl)-1,2-benzothiazol-3-amine
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C19H13N3O4S/c23-22(24)16-9-10-17-18(12-16)27(25,26)21-19(17)20-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-12H,(H,20,21)
InChIKeyQAZRYYZMAAGOHN-UHFFFAOYSA-N
XLogP3.82
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(naphthalen-1-yl)-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 71296422
6-nitro-1,1-dioxo-N-(3-propan-2-ylphenyl)-1,2-benzothiazol-3-amine
CID 90643930
N-(3-tert-butylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 90643931
N-(3-methylphenyl)-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 610243
6-Nitro-3-(phenylamino)benzo[d]1,2-thiazole-1,1-dione
CID 4645817
N-(3-chlorophenyl)-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 2883254
N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)benzenecarboximidamide
CID 6374985
N-(3-bromophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 72548265
N-(2-methylphenyl)-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 4690153
N-(5-bromonaphthalen-1-yl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 90643934
N-(3,5-dinitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 164615542
3-Nitro-N-(phenyl-phenylamino-methylene)-benzenesulfonamide
CID 5866614

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1,1-dioxo-N-(3-phenylphenyl)-1,2-benzothiazol-3-amine?
The IUPAC name of 6-nitro-1,1-dioxo-N-(3-phenylphenyl)-1,2-benzothiazol-3-amine (CID 90643932) is 6-nitro-1,1-dioxo-N-(3-phenylphenyl)-1,2-benzothiazol-3-amine.
What is the SMILES notation for 6-nitro-1,1-dioxo-N-(3-phenylphenyl)-1,2-benzothiazol-3-amine?
The canonical SMILES for 6-nitro-1,1-dioxo-N-(3-phenylphenyl)-1,2-benzothiazol-3-amine is O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc(-c2ccccc2)c1.
What is the InChIKey of 6-nitro-1,1-dioxo-N-(3-phenylphenyl)-1,2-benzothiazol-3-amine?
The InChIKey is QAZRYYZMAAGOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O4S/c23-22(24)16-9-10-17-18(12-16)27(25,26)21-19(17)20-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-12H,(H,20,21).
What are the key properties of 6-nitro-1,1-dioxo-N-(3-phenylphenyl)-1,2-benzothiazol-3-amine?
6-nitro-1,1-dioxo-N-(3-phenylphenyl)-1,2-benzothiazol-3-amine has a molecular weight of 379.40 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1,1-dioxo-N-(3-phenylphenyl)-1,2-benzothiazol-3-amine is sourced from PubChem (CID 90643932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).