N-(4,5-dimethyl-2-nitrophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine

C15H12N4O6S — CID 3118849

IUPACN-(4,5-dimethyl-2-nitrophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCc1cc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c([N+](=O)[O-])cc1C
InChIInChI=1S/C15H12N4O6S/c1-8-5-12(13(19(22)23)6-9(8)2)16-15-11-4-3-10(18(20)21)7-14(11)26(24,25)17-15/h3-7H,1-2H3,(H,16,17)
InChIKeyDTVOYLMLJGGTSR-UHFFFAOYSA-N
MW376.35 g/mol
LogP2.68
Rot. Bonds3

About N-(4,5-dimethyl-2-nitrophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine

N-(4,5-dimethyl-2-nitrophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 3118849) has the molecular formula C15H12N4O6S and a molecular weight of 376.35 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-nitrophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(4,5-dimethyl-2-nitrophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID3118849
Molecular FormulaC15H12N4O6S
Molecular Weight376.35 g/mol
Exact Mass376.05
IUPAC NameN-(4,5-dimethyl-2-nitrophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCc1cc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c([N+](=O)[O-])cc1C
InChIInChI=1S/C15H12N4O6S/c1-8-5-12(13(19(22)23)6-9(8)2)16-15-11-4-3-10(18(20)21)7-14(11)26(24,25)17-15/h3-7H,1-2H3,(H,16,17)
InChIKeyDTVOYLMLJGGTSR-UHFFFAOYSA-N
XLogP2.68
TPSA144.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine (CID 3118849) is N-(4,5-dimethyl-2-nitrophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(4,5-dimethyl-2-nitrophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(4,5-dimethyl-2-nitrophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine is Cc1cc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-(4,5-dimethyl-2-nitrophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is DTVOYLMLJGGTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O6S/c1-8-5-12(13(19(22)23)6-9(8)2)16-15-11-4-3-10(18(20)21)7-14(11)26(24,25)17-15/h3-7H,1-2H3,(H,16,17).
What are the key properties of N-(4,5-dimethyl-2-nitrophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
N-(4,5-dimethyl-2-nitrophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 376.35 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-2-nitrophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 3118849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).