4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide

C19H19N3O5S — CID 3605292

IUPAC4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCOc1ccc(C(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2CCOC)cc1
InChIInChI=1S/C19H19N3O5S/c1-3-27-15-7-4-13(5-8-15)18(23)20-19-21(10-11-26-2)16-9-6-14(22(24)25)12-17(16)28-19/h4-9,12H,3,10-11H2,1-2H3/b20-19-
InChIKeyQZQHJECLMWWNRJ-VXPUYCOJSA-N
MW401.44 g/mol
LogP3.40
Rot. Bonds7

About 4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide

4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 3605292) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID3605292
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCOc1ccc(C(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2CCOC)cc1
InChIInChI=1S/C19H19N3O5S/c1-3-27-15-7-4-13(5-8-15)18(23)20-19-21(10-11-26-2)16-9-6-14(22(24)25)12-17(16)28-19/h4-9,12H,3,10-11H2,1-2H3/b20-19-
InChIKeyQZQHJECLMWWNRJ-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3598474
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-methoxybenzamide
CID 3494928
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 43984449
4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4578654
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 4056683
3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 5157854
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 5159986
3,4,5-triethoxy-N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 3328480
4-fluoro-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851012
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 5223544
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide
CID 5068202
3,4-diethoxy-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43938036

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide (CID 3605292) is 4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide is CCOc1ccc(C(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2CCOC)cc1.
What is the InChIKey of 4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is QZQHJECLMWWNRJ-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-3-27-15-7-4-13(5-8-15)18(23)20-19-21(10-11-26-2)16-9-6-14(22(24)25)12-17(16)28-19/h4-9,12H,3,10-11H2,1-2H3/b20-19-.
What are the key properties of 4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?
4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide 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 4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 3605292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).