N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide

C19H18BrN3O4S — CID 43937417

IUPACN-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2C)sc2cc(Br)ccc21
InChIInChI=1S/C19H18BrN3O4S/c1-3-27-10-9-22-16-8-7-13(20)11-17(16)28-19(22)21-18(24)14-5-4-6-15(12(14)2)23(25)26/h4-8,11H,3,9-10H2,1-2H3/b21-19-
InChIKeyCPPWTUHGRAYLRC-VZCXRCSSSA-N
MW464.34 g/mol
LogP4.46
Rot. Bonds6

About N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide

N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide (PubChem CID 43937417) has the molecular formula C19H18BrN3O4S and a molecular weight of 464.34 g/mol. Its IUPAC name is N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
PubChem CID43937417
Molecular FormulaC19H18BrN3O4S
Molecular Weight464.34 g/mol
Exact Mass463.02
IUPAC NameN-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2C)sc2cc(Br)ccc21
InChIInChI=1S/C19H18BrN3O4S/c1-3-27-10-9-22-16-8-7-13(20)11-17(16)28-19(22)21-18(24)14-5-4-6-15(12(14)2)23(25)26/h4-8,11H,3,9-10H2,1-2H3/b21-19-
InChIKeyCPPWTUHGRAYLRC-VZCXRCSSSA-N
XLogP4.46
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 54.46
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-[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-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 4178229
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 7153333
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937609
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 5157855
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 4056683
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 4551079
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 16851259
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 3296074
methyl 3-(2-ethoxyethyl)-2-(2-methoxycarbonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43937386

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide (CID 43937417) is N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide is CCOCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2C)sc2cc(Br)ccc21.
What is the InChIKey of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide?
The InChIKey is CPPWTUHGRAYLRC-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H18BrN3O4S/c1-3-27-10-9-22-16-8-7-13(20)11-17(16)28-19(22)21-18(24)14-5-4-6-15(12(14)2)23(25)26/h4-8,11H,3,9-10H2,1-2H3/b21-19-.
What are the key properties of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide?
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide has a molecular weight of 464.34 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 43937417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).