N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide

C15H11N3O4S — CID 7793934

IUPACN-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1nc2ccccc2s1
InChIInChI=1S/C15H11N3O4S/c19-14(9-22-12-7-3-2-6-11(12)18(20)21)17-15-16-10-5-1-4-8-13(10)23-15/h1-8H,9H2,(H,16,17,19)
InChIKeyWADDAIYLRQHWOX-UHFFFAOYSA-N
MW329.34 g/mol
LogP3.22
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide

N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide (PubChem CID 7793934) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
PubChem CID7793934
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1nc2ccccc2s1
InChIInChI=1S/C15H11N3O4S/c19-14(9-22-12-7-3-2-6-11(12)18(20)21)17-15-16-10-5-1-4-8-13(10)23-15/h1-8H,9H2,(H,16,17,19)
InChIKeyWADDAIYLRQHWOX-UHFFFAOYSA-N
XLogP3.22
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
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

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 18854040
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 19210100
N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-2-(2-nitrophenoxy)acetamide
CID 3410125
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 108740869
2-(2-nitrophenoxy)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
CID 26157880
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(5-methyl-2-nitrophenoxy)acetamide
CID 51184950
N-(4-methyl-1,3-thiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 2088036
ethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 23969085
N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 7916665
N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 25366906
N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
CID 9391634
(2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid
CID 104876136

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide (CID 7793934) is N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide is O=C(COc1ccccc1[N+](=O)[O-])Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide?
The InChIKey is WADDAIYLRQHWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S/c19-14(9-22-12-7-3-2-6-11(12)18(20)21)17-15-16-10-5-1-4-8-13(10)23-15/h1-8H,9H2,(H,16,17,19).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide has a molecular weight of 329.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 7793934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).