N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide

C22H15N5O6S — CID 44945185

IUPACN-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
SMILESCOc1ccc2nc(N(/N=C/c3ccccc3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C22H15N5O6S/c1-33-18-7-8-19-20(12-18)34-22(24-19)25(23-13-14-5-3-2-4-6-14)21(28)15-9-16(26(29)30)11-17(10-15)27(31)32/h2-13H,1H3/b23-13+
InChIKeyBONFCCKFSMYYKH-YDZHTSKRSA-N
MW477.46 g/mol
LogP4.80
Rot. Bonds7

About N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide

N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide (PubChem CID 44945185) has the molecular formula C22H15N5O6S and a molecular weight of 477.46 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
PubChem CID44945185
Molecular FormulaC22H15N5O6S
Molecular Weight477.46 g/mol
Exact Mass477.07
IUPAC NameN-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
SMILESCOc1ccc2nc(N(/N=C/c3ccccc3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C22H15N5O6S/c1-33-18-7-8-19-20(12-18)34-22(24-19)25(23-13-14-5-3-2-4-6-14)21(28)15-9-16(26(29)30)11-17(10-15)27(31)32/h2-13H,1H3/b23-13+
InChIKeyBONFCCKFSMYYKH-YDZHTSKRSA-N
XLogP4.80
TPSA141.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945829
3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945764
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 44945757
(E)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 44945130
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 44945943
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 44946006
N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 44945132
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 44945831
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943335
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44946037
3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44946142
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945798

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
The IUPAC name of N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide (CID 44945185) is N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
The canonical SMILES for N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide is COc1ccc2nc(N(/N=C/c3ccccc3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
The InChIKey is BONFCCKFSMYYKH-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H15N5O6S/c1-33-18-7-8-19-20(12-18)34-22(24-19)25(23-13-14-5-3-2-4-6-14)21(28)15-9-16(26(29)30)11-17(10-15)27(31)32/h2-13H,1H3/b23-13+.
What are the key properties of N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide has a molecular weight of 477.46 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide is sourced from PubChem (CID 44945185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).