2-[2-(4-amino-N,3-dimethylanilino)propyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine

C26H26N6O4S — CID 143749209

IUPAC2-[2-(4-amino-N,3-dimethylanilino)propyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine
SMILESCc1cc(N(C)C(C)CN2C(=O)c3ccccc3C2=O)ccc1N.Nc1snc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C19H21N3O2.C7H5N3O2S/c1-12-10-14(8-9-17(12)20)21(3)13(2)11-22-18(23)15-6-4-5-7-16(15)19(22)24;8-7-5-3-4(10(11)12)1-2-6(5)9-13-7/h4-10,13H,11,20H2,1-3H3;1-3H,8H2
InChIKeyLGKLLVKRWONEAR-UHFFFAOYSA-N
MW518.60 g/mol
LogP4.48
Rot. Bonds5

About 2-[2-(4-amino-N,3-dimethylanilino)propyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine

2-[2-(4-amino-N,3-dimethylanilino)propyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine (PubChem CID 143749209) has the molecular formula C26H26N6O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is 2-[2-(4-amino-N,3-dimethylanilino)propyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine.

Molecular Properties

Compound Name2-[2-(4-amino-N,3-dimethylanilino)propyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine
PubChem CID143749209
Molecular FormulaC26H26N6O4S
Molecular Weight518.60 g/mol
Exact Mass518.17
IUPAC Name2-[2-(4-amino-N,3-dimethylanilino)propyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine
SMILESCc1cc(N(C)C(C)CN2C(=O)c3ccccc3C2=O)ccc1N.Nc1snc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C19H21N3O2.C7H5N3O2S/c1-12-10-14(8-9-17(12)20)21(3)13(2)11-22-18(23)15-6-4-5-7-16(15)19(22)24;8-7-5-3-4(10(11)12)1-2-6(5)9-13-7/h4-10,13H,11,20H2,1-3H3;1-3H,8H2
InChIKeyLGKLLVKRWONEAR-UHFFFAOYSA-N
XLogP4.48
TPSA148.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine
CID 143749194
2-amino-3-bromo-5-nitrobenzonitrile;2-[2-(4-amino-N,3-dimethylanilino)ethyl]isoindole-1,3-dione
CID 143749249
N-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide
CID 59434935
N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline
CID 15404927
2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;2-amino-3,5-dinitrobenzonitrile
CID 143749220
N-[2-amino-5-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]phenyl]acetamide;2-bromo-4,6-dinitroaniline
CID 143749186
(4-methylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene
CID 20606893
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide
CID 2878056
N-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide
CID 12598914
(4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene
CID 18716010
2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]aniline
CID 155387923
2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol
CID 162487960

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-amino-N,3-dimethylanilino)propyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine?
The IUPAC name of 2-[2-(4-amino-N,3-dimethylanilino)propyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine (CID 143749209) is 2-[2-(4-amino-N,3-dimethylanilino)propyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine.
What is the SMILES notation for 2-[2-(4-amino-N,3-dimethylanilino)propyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine?
The canonical SMILES for 2-[2-(4-amino-N,3-dimethylanilino)propyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine is Cc1cc(N(C)C(C)CN2C(=O)c3ccccc3C2=O)ccc1N.Nc1snc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[2-(4-amino-N,3-dimethylanilino)propyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine?
The InChIKey is LGKLLVKRWONEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.C7H5N3O2S/c1-12-10-14(8-9-17(12)20)21(3)13(2)11-22-18(23)15-6-4-5-7-16(15)19(22)24;8-7-5-3-4(10(11)12)1-2-6(5)9-13-7/h4-10,13H,11,20H2,1-3H3;1-3H,8H2.
What are the key properties of 2-[2-(4-amino-N,3-dimethylanilino)propyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine?
2-[2-(4-amino-N,3-dimethylanilino)propyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine has a molecular weight of 518.60 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-amino-N,3-dimethylanilino)propyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine is sourced from PubChem (CID 143749209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).