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

C17H15N3O4S — CID 5159986

IUPACN-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2ccccc21
InChIInChI=1S/C17H15N3O4S/c1-24-11-10-19-14-4-2-3-5-15(14)25-17(19)18-16(21)12-6-8-13(9-7-12)20(22)23/h2-9H,10-11H2,1H3/b18-17-
InChIKeyZOIATWRJKWCBAE-ZCXUNETKSA-N
MW357.39 g/mol
LogP3.00
Rot. Bonds5

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

N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide (PubChem CID 5159986) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
PubChem CID5159986
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC NameN-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2ccccc21
InChIInChI=1S/C17H15N3O4S/c1-24-11-10-19-14-4-2-3-5-15(14)25-17(19)18-16(21)12-6-8-13(9-7-12)20(22)23/h2-9H,10-11H2,1H3/b18-17-
InChIKeyZOIATWRJKWCBAE-ZCXUNETKSA-N
XLogP3.00
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3681659
4-fluoro-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851012
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 4536905
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 8696411
4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 3605292
ethyl 2-[2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5218652
4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4652558
3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 5157854
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 16851080
4-[ethyl(phenyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851101
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 4056683
4-(benzenesulfonamido)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 121043724

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide?
The IUPAC name of N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide (CID 5159986) is N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide is COCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2ccccc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide?
The InChIKey is ZOIATWRJKWCBAE-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-24-11-10-19-14-4-2-3-5-15(14)25-17(19)18-16(21)12-6-8-13(9-7-12)20(22)23/h2-9H,10-11H2,1H3/b18-17-.
What are the key properties of N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide?
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide has a molecular weight of 357.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide is sourced from PubChem (CID 5159986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).