2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-amine;5-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide

C14H14N4O6S2 — CID 158936662

IUPAC2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-amine;5-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide
SMILESNc1ccc2c(c1)CS(=O)(=O)N2.O=[N+]([O-])c1ccc2c(c1)CS(=O)(=O)N2
InChIInChI=1S/C7H6N2O4S.C7H8N2O2S/c10-9(11)6-1-2-7-5(3-6)4-14(12,13)8-7;8-6-1-2-7-5(3-6)4-12(10,11)9-7/h1-3,8H,4H2;1-3,9H,4,8H2
InChIKeyJJSRVZNKVAYTGH-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.37
Rot. Bonds1

About 2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-amine;5-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide

2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-amine;5-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide (PubChem CID 158936662) has the molecular formula C14H14N4O6S2 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-amine;5-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide.

Molecular Properties

Compound Name2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-amine;5-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide
PubChem CID158936662
Molecular FormulaC14H14N4O6S2
Molecular Weight398.42 g/mol
Exact Mass398.04
IUPAC Name2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-amine;5-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide
SMILESNc1ccc2c(c1)CS(=O)(=O)N2.O=[N+]([O-])c1ccc2c(c1)CS(=O)(=O)N2
InChIInChI=1S/C7H6N2O4S.C7H8N2O2S/c10-9(11)6-1-2-7-5(3-6)4-14(12,13)8-7;8-6-1-2-7-5(3-6)4-12(10,11)9-7/h1-3,8H,4H2;1-3,9H,4,8H2
InChIKeyJJSRVZNKVAYTGH-UHFFFAOYSA-N
XLogP1.37
TPSA161.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-amine;hydrochloride
CID 133054056
2,3-dihydro-1H-benzimidazol-5-amine;molecular hydrogen;5-nitro-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 159689531
8-nitrotetracen-2-amine
CID 101022943
6-nitro-9H-carbazol-3-amine
CID 175861785
5-amino-1-ethyl-3H-indol-2-one;1-ethyl-5-nitro-3H-indol-2-one
CID 162255854
cyclopropane;3-nitroaniline
CID 175468087
7,7'-dinitro-9,9'-spirobi[fluorene]-2,2'-diamine
CID 102316953
methanamine;4-nitroaniline
CID 22708932
sodium;hydride;4-nitroaniline
CID 174897540
3-bromo-2H-indazol-5-amine;3-bromo-5-nitro-2H-indazole
CID 159473762
2-cyclopropyl-5-nitro-2,3-dihydro-1H-indole
CID 70828062
1-(7-amino-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone;1-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 161190936

Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-amine;5-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide?
The IUPAC name of 2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-amine;5-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide (CID 158936662) is 2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-amine;5-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide.
What is the SMILES notation for 2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-amine;5-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide?
The canonical SMILES for 2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-amine;5-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide is Nc1ccc2c(c1)CS(=O)(=O)N2.O=[N+]([O-])c1ccc2c(c1)CS(=O)(=O)N2.
What is the InChIKey of 2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-amine;5-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide?
The InChIKey is JJSRVZNKVAYTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4S.C7H8N2O2S/c10-9(11)6-1-2-7-5(3-6)4-14(12,13)8-7;8-6-1-2-7-5(3-6)4-12(10,11)9-7/h1-3,8H,4H2;1-3,9H,4,8H2.
What are the key properties of 2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-amine;5-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide?
2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-amine;5-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide has a molecular weight of 398.42 g/mol, XLogP of 1.37, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-amine;5-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide is sourced from PubChem (CID 158936662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).