N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide

C19H19N3O4S — CID 43937225

IUPACN-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2C)sc2ccccc21
InChIInChI=1S/C19H19N3O4S/c1-3-26-12-11-21-16-8-4-5-10-17(16)27-19(21)20-18(23)14-7-6-9-15(13(14)2)22(24)25/h4-10H,3,11-12H2,1-2H3/b20-19-
InChIKeyZJCNDEUZJMGFRJ-VXPUYCOJSA-N
MW385.45 g/mol
LogP3.70
Rot. Bonds6

About N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide

N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide (PubChem CID 43937225) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
PubChem CID43937225
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2C)sc2ccccc21
InChIInChI=1S/C19H19N3O4S/c1-3-26-12-11-21-16-8-4-5-10-17(16)27-19(21)20-18(23)14-7-6-9-15(13(14)2)22(24)25/h4-10H,3,11-12H2,1-2H3/b20-19-
InChIKeyZJCNDEUZJMGFRJ-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'}

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Related Compounds

N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937513
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937417
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 7153333
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 18572828
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 4577895
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 16851259
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937609
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide
CID 7523844
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 16851262
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 4178229
2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
CID 4103243
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-morpholin-4-yl-3-nitrobenzamide
CID 43938185

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide (CID 43937225) is N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide is CCOCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2C)sc2ccccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide?
The InChIKey is ZJCNDEUZJMGFRJ-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-3-26-12-11-21-16-8-4-5-10-17(16)27-19(21)20-18(23)14-7-6-9-15(13(14)2)22(24)25/h4-10H,3,11-12H2,1-2H3/b20-19-.
What are the key properties of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide?
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide 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)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 43937225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).