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

C16H15N3O4S — CID 90643930

IUPAC6-nitro-1,1-dioxo-N-(3-propan-2-ylphenyl)-1,2-benzothiazol-3-amine
SMILESCC(C)c1cccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C16H15N3O4S/c1-10(2)11-4-3-5-12(8-11)17-16-14-7-6-13(19(20)21)9-15(14)24(22,23)18-16/h3-10H,1-2H3,(H,17,18)
InChIKeyVVSPZGQEMQXPMS-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.28
Rot. Bonds3

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

6-nitro-1,1-dioxo-N-(3-propan-2-ylphenyl)-1,2-benzothiazol-3-amine (PubChem CID 90643930) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 6-nitro-1,1-dioxo-N-(3-propan-2-ylphenyl)-1,2-benzothiazol-3-amine.

Molecular Properties

Compound Name6-nitro-1,1-dioxo-N-(3-propan-2-ylphenyl)-1,2-benzothiazol-3-amine
PubChem CID90643930
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name6-nitro-1,1-dioxo-N-(3-propan-2-ylphenyl)-1,2-benzothiazol-3-amine
SMILESCC(C)c1cccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C16H15N3O4S/c1-10(2)11-4-3-5-12(8-11)17-16-14-7-6-13(19(20)21)9-15(14)24(22,23)18-16/h3-10H,1-2H3,(H,17,18)
InChIKeyVVSPZGQEMQXPMS-UHFFFAOYSA-N
XLogP3.28
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.28
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,N-diethyl-6-nitro-1,2-benzisothiazol-3-amine 1,1-dioxide
CID 2883177
N-(naphthalen-1-yl)-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 71296422
N-(3-tert-butylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 90643931
6-nitro-1,1-dioxo-N-(3-phenylphenyl)-1,2-benzothiazol-3-amine
CID 90643932
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-(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-(3,5-dimethylphenyl)-1,2-benzothiazol-3-amine 1,1-dioxide
CID 716656
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-propan-2-ylphenyl)-1,2-benzothiazol-3-amine?
The IUPAC name of 6-nitro-1,1-dioxo-N-(3-propan-2-ylphenyl)-1,2-benzothiazol-3-amine (CID 90643930) is 6-nitro-1,1-dioxo-N-(3-propan-2-ylphenyl)-1,2-benzothiazol-3-amine.
What is the SMILES notation for 6-nitro-1,1-dioxo-N-(3-propan-2-ylphenyl)-1,2-benzothiazol-3-amine?
The canonical SMILES for 6-nitro-1,1-dioxo-N-(3-propan-2-ylphenyl)-1,2-benzothiazol-3-amine is CC(C)c1cccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1.
What is the InChIKey of 6-nitro-1,1-dioxo-N-(3-propan-2-ylphenyl)-1,2-benzothiazol-3-amine?
The InChIKey is VVSPZGQEMQXPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-10(2)11-4-3-5-12(8-11)17-16-14-7-6-13(19(20)21)9-15(14)24(22,23)18-16/h3-10H,1-2H3,(H,17,18).
What are the key properties of 6-nitro-1,1-dioxo-N-(3-propan-2-ylphenyl)-1,2-benzothiazol-3-amine?
6-nitro-1,1-dioxo-N-(3-propan-2-ylphenyl)-1,2-benzothiazol-3-amine has a molecular weight of 345.38 g/mol, XLogP of 3.28, 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-propan-2-ylphenyl)-1,2-benzothiazol-3-amine is sourced from PubChem (CID 90643930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).