N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C24H18N4O5S — CID 44944602

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)C3COc4ccccc4O3)sc2c1
InChIInChI=1S/C24H18N4O5S/c1-15-6-11-18-22(12-15)34-24(26-18)27(25-13-16-7-9-17(10-8-16)28(30)31)23(29)21-14-32-19-4-2-3-5-20(19)33-21/h2-13,21H,14H2,1H3/b25-13+
InChIKeyYZZPCLUXJPLHCJ-DHRITJCHSA-N
MW474.50 g/mol
LogP4.72
Rot. Bonds5

About N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 44944602) has the molecular formula C24H18N4O5S and a molecular weight of 474.50 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID44944602
Molecular FormulaC24H18N4O5S
Molecular Weight474.50 g/mol
Exact Mass474.10
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)C3COc4ccccc4O3)sc2c1
InChIInChI=1S/C24H18N4O5S/c1-15-6-11-18-22(12-15)34-24(26-18)27(25-13-16-7-9-17(10-8-16)28(30)31)23(29)21-14-32-19-4-2-3-5-20(19)33-21/h2-13,21H,14H2,1H3/b25-13+
InChIKeyYZZPCLUXJPLHCJ-DHRITJCHSA-N
XLogP4.72
TPSA107.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44941483
N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944532
3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944566
N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 44943920
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide
CID 44944547
N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944587
(E)-3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]prop-2-enamide
CID 44943373
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrofuran-2-carboxamide
CID 44944462
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 44943389
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide
CID 44941997
3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945764
4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944614

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 44944602) is N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)C3COc4ccccc4O3)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YZZPCLUXJPLHCJ-DHRITJCHSA-N. The full InChI is InChI=1S/C24H18N4O5S/c1-15-6-11-18-22(12-15)34-24(26-18)27(25-13-16-7-9-17(10-8-16)28(30)31)23(29)21-14-32-19-4-2-3-5-20(19)33-21/h2-13,21H,14H2,1H3/b25-13+.
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 474.50 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 44944602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).