N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide

C20H14N4O4S — CID 112771313

IUPACN-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(-c2nc3ccccc3s2)cn1
InChIInChI=1S/C20H14N4O4S/c25-19(12-28-15-8-6-14(7-9-15)24(26)27)23-18-10-5-13(11-21-18)20-22-16-3-1-2-4-17(16)29-20/h1-11H,12H2,(H,21,23,25)
InChIKeyOZIPONXZVSKPHQ-UHFFFAOYSA-N
MW406.42 g/mol
LogP4.28
Rot. Bonds6

About N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide

N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 112771313) has the molecular formula C20H14N4O4S and a molecular weight of 406.42 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide
PubChem CID112771313
Molecular FormulaC20H14N4O4S
Molecular Weight406.42 g/mol
Exact Mass406.07
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(-c2nc3ccccc3s2)cn1
InChIInChI=1S/C20H14N4O4S/c25-19(12-28-15-8-6-14(7-9-15)24(26)27)23-18-10-5-13(11-21-18)20-22-16-3-1-2-4-17(16)29-20/h1-11H,12H2,(H,21,23,25)
InChIKeyOZIPONXZVSKPHQ-UHFFFAOYSA-N
XLogP4.28
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
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

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1343042
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-phenoxyacetamide
CID 112772419
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1293093
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide
CID 112771297
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide
CID 2208872
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1364299
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 18279752
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 7919369
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide
CID 112803632
2-(4-nitrophenoxy)-N-(6-oxo-1H-pyridazin-3-yl)acetamide
CID 122145951
2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole
CID 9319908
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 1348850

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide (CID 112771313) is N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(-c2nc3ccccc3s2)cn1.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is OZIPONXZVSKPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4S/c25-19(12-28-15-8-6-14(7-9-15)24(26)27)23-18-10-5-13(11-21-18)20-22-16-3-1-2-4-17(16)29-20/h1-11H,12H2,(H,21,23,25).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide?
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 406.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 112771313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).