N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

C23H17FN4O5S — CID 44943412

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESCOc1cccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(F)cc3s2)c1OC
InChIInChI=1S/C23H17FN4O5S/c1-32-19-5-3-4-17(21(19)33-2)22(29)27(23-26-18-11-8-15(24)12-20(18)34-23)25-13-14-6-9-16(10-7-14)28(30)31/h3-13H,1-2H3/b25-13+
InChIKeyUBPACCGAORFISB-DHRITJCHSA-N
MW480.48 g/mol
LogP5.04
Rot. Bonds7

About N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 44943412) has the molecular formula C23H17FN4O5S and a molecular weight of 480.48 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
PubChem CID44943412
Molecular FormulaC23H17FN4O5S
Molecular Weight480.48 g/mol
Exact Mass480.09
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESCOc1cccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(F)cc3s2)c1OC
InChIInChI=1S/C23H17FN4O5S/c1-32-19-5-3-4-17(21(19)33-2)22(29)27(23-26-18-11-8-15(24)12-20(18)34-23)25-13-14-6-9-16(10-7-14)28(30)31/h3-13H,1-2H3/b25-13+
InChIKeyUBPACCGAORFISB-DHRITJCHSA-N
XLogP5.04
TPSA107.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 55.04
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'}

Analyze N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide 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-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 44943387
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943335
2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944523
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide
CID 44943579
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 44943389
4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943392
2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44945485
N-[(E)-(4-ethoxyphenyl)methylideneamino]-2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945387
2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44944907
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]naphthalene-1-carboxamide
CID 44943293
4-(dimethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943343
N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945829

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (CID 44943412) is N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is COc1cccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(F)cc3s2)c1OC.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The InChIKey is UBPACCGAORFISB-DHRITJCHSA-N. The full InChI is InChI=1S/C23H17FN4O5S/c1-32-19-5-3-4-17(21(19)33-2)22(29)27(23-26-18-11-8-15(24)12-20(18)34-23)25-13-14-6-9-16(10-7-14)28(30)31/h3-13H,1-2H3/b25-13+.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 480.48 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 44943412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).