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

C27H28N6O4S — CID 143749194

IUPAC2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine
SMILESCc1cc(N(C)CCCCN2C(=O)c3ccccc3C2=O)ccc1N.Nc1snc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H23N3O2.C7H5N3O2S/c1-14-13-15(9-10-18(14)21)22(2)11-5-6-12-23-19(24)16-7-3-4-8-17(16)20(23)25;8-7-5-3-4(10(11)12)1-2-6(5)9-13-7/h3-4,7-10,13H,5-6,11-12,21H2,1-2H3;1-3H,8H2
InChIKeyOYLJBLBXWIAKTM-UHFFFAOYSA-N
MW532.63 g/mol
LogP4.88
Rot. Bonds7

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

2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine (PubChem CID 143749194) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is 2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine.

Molecular Properties

Compound Name2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine
PubChem CID143749194
Molecular FormulaC27H28N6O4S
Molecular Weight532.63 g/mol
Exact Mass532.19
IUPAC Name2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine
SMILESCc1cc(N(C)CCCCN2C(=O)c3ccccc3C2=O)ccc1N.Nc1snc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H23N3O2.C7H5N3O2S/c1-14-13-15(9-10-18(14)21)22(2)11-5-6-12-23-19(24)16-7-3-4-8-17(16)20(23)25;8-7-5-3-4(10(11)12)1-2-6(5)9-13-7/h3-4,7-10,13H,5-6,11-12,21H2,1-2H3;1-3H,8H2
InChIKeyOYLJBLBXWIAKTM-UHFFFAOYSA-N
XLogP4.88
TPSA148.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-amino-N,3-dimethylanilino)propyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine
CID 143749209
2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;2-amino-3,5-dinitrobenzonitrile
CID 143749220
2-amino-3-bromo-5-nitrobenzonitrile;2-[2-(4-amino-N,3-dimethylanilino)ethyl]isoindole-1,3-dione
CID 143749249
N-[2-amino-5-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]phenyl]acetamide;2-bromo-4,6-dinitroaniline
CID 143749186
N-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide
CID 59434935
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[4-(1,3-dioxoisoindol-2-yl)butyl-ethylamino]phenyl]acetamide;2-[3-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N,3-dimethylanilino]propyl]isoindole-1,3-dione;N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide;3-bromo-2-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-methylphenyl]diazenyl]-5-nitrobenzonitrile
CID 160861777
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione
CID 4843689
5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride
CID 171340567
2-[4-[benzyl(propyl)amino]butyl]-5-nitroisoindole-1,3-dione
CID 14985666
N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline
CID 15404927
1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889411

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine?
The IUPAC name of 2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine (CID 143749194) is 2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine.
What is the SMILES notation for 2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine?
The canonical SMILES for 2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine is Cc1cc(N(C)CCCCN2C(=O)c3ccccc3C2=O)ccc1N.Nc1snc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine?
The InChIKey is OYLJBLBXWIAKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2.C7H5N3O2S/c1-14-13-15(9-10-18(14)21)22(2)11-5-6-12-23-19(24)16-7-3-4-8-17(16)20(23)25;8-7-5-3-4(10(11)12)1-2-6(5)9-13-7/h3-4,7-10,13H,5-6,11-12,21H2,1-2H3;1-3H,8H2.
What are the key properties of 2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine?
2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine has a molecular weight of 532.63 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine is sourced from PubChem (CID 143749194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).