N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide

C19H19N3O4S — CID 16851259

IUPACN-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccccc2C)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H19N3O4S/c1-3-26-11-10-21-16-12-14(22(24)25)8-9-17(16)27-19(21)20-18(23)15-7-5-4-6-13(15)2/h4-9,12H,3,10-11H2,1-2H3/b20-19-
InChIKeyCKJQOKFPFTYUAL-VXPUYCOJSA-N
MW385.45 g/mol
LogP3.70
Rot. Bonds6

About N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide

N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide (PubChem CID 16851259) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
PubChem CID16851259
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccccc2C)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H19N3O4S/c1-3-26-11-10-21-16-12-14(22(24)25)8-9-17(16)27-19(21)20-18(23)15-7-5-4-6-13(15)2/h4-9,12H,3,10-11H2,1-2H3/b20-19-
InChIKeyCKJQOKFPFTYUAL-VXPUYCOJSA-N
XLogP3.70
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide 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-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 16851262
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide
CID 16851302
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide
CID 16851267
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 4178229
3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851198
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 16851337
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 40508975
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 4056683
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide
CID 16851308
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937225
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 18572828
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 16850885

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide (CID 16851259) is N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide is CCOCCn1/c(=N/C(=O)c2ccccc2C)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide?
The InChIKey is CKJQOKFPFTYUAL-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-3-26-11-10-21-16-12-14(22(24)25)8-9-17(16)27-19(21)20-18(23)15-7-5-4-6-13(15)2/h4-9,12H,3,10-11H2,1-2H3/b20-19-.
What are the key properties of N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide?
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide has a molecular weight of 385.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide is sourced from PubChem (CID 16851259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).