N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide

C19H19N3O5S — CID 7153333

IUPACN-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cccc(OC)c21
InChIInChI=1S/C19H19N3O5S/c1-3-27-12-11-21-17-15(26-2)9-6-10-16(17)28-19(21)20-18(23)13-7-4-5-8-14(13)22(24)25/h4-10H,3,11-12H2,1-2H3/b20-19-
InChIKeyOLBYAEAFXNJFCS-VXPUYCOJSA-N
MW401.44 g/mol
LogP3.40
Rot. Bonds7

About N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide

N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide (PubChem CID 7153333) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
PubChem CID7153333
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC NameN-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cccc(OC)c21
InChIInChI=1S/C19H19N3O5S/c1-3-27-12-11-21-17-15(26-2)9-6-10-16(17)28-19(21)20-18(23)13-7-4-5-8-14(13)22(24)25/h4-10H,3,11-12H2,1-2H3/b20-19-
InChIKeyOLBYAEAFXNJFCS-VXPUYCOJSA-N
XLogP3.40
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 41203157
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 18572828
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 7153214
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937225
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 4062413
methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 7153287
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 41202319
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 40886670
5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 4654105
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide
CID 41203229
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937513
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 41136943

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide (CID 7153333) is N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide is CCOCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cccc(OC)c21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide?
The InChIKey is OLBYAEAFXNJFCS-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-3-27-12-11-21-17-15(26-2)9-6-10-16(17)28-19(21)20-18(23)13-7-4-5-8-14(13)22(24)25/h4-10H,3,11-12H2,1-2H3/b20-19-.
What are the key properties of N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide?
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide has a molecular weight of 401.44 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide is sourced from PubChem (CID 7153333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).