2-(1,3-benzothiazol-2-yloxy)-N-nitro-N-phenylacetamide

C15H11N3O4S — CID 141365851

IUPAC2-(1,3-benzothiazol-2-yloxy)-N-nitro-N-phenylacetamide
SMILESO=C(COc1nc2ccccc2s1)N(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H11N3O4S/c19-14(17(18(20)21)11-6-2-1-3-7-11)10-22-15-16-12-8-4-5-9-13(12)23-15/h1-9H,10H2
InChIKeyZWOUSSMFLLREFE-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.90
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yloxy)-N-nitro-N-phenylacetamide

2-(1,3-benzothiazol-2-yloxy)-N-nitro-N-phenylacetamide (PubChem CID 141365851) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yloxy)-N-nitro-N-phenylacetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yloxy)-N-nitro-N-phenylacetamide
PubChem CID141365851
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC Name2-(1,3-benzothiazol-2-yloxy)-N-nitro-N-phenylacetamide
SMILESO=C(COc1nc2ccccc2s1)N(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H11N3O4S/c19-14(17(18(20)21)11-6-2-1-3-7-11)10-22-15-16-12-8-4-5-9-13(12)23-15/h1-9H,10H2
InChIKeyZWOUSSMFLLREFE-UHFFFAOYSA-N
XLogP2.90
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylbutanamide
CID 163940335
1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one
CID 70512470
2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline
CID 70566955
2-(1,3-benzothiazol-2-yloxy)-N-methyl-N-(4-methylsulfanylphenyl)acetamide
CID 13101352
2-(1,3-benzothiazol-2-yloxy)-N-(4-fluorophenyl)-N-propan-2-ylacetamide
CID 139069972
N-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 18283172
bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate
CID 174377758
2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide
CID 89019397
N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 7793934
1-(1,3-benzothiazol-2-yl)-1-phenylurea;dihydrochloride
CID 175170156
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(N-methylanilino)-3-nitrophenyl]pent-4-enoic acid
CID 6141196
2-(1,3-benzothiazol-2-yloxy)-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone
CID 126483327

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yloxy)-N-nitro-N-phenylacetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-yloxy)-N-nitro-N-phenylacetamide (CID 141365851) is 2-(1,3-benzothiazol-2-yloxy)-N-nitro-N-phenylacetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yloxy)-N-nitro-N-phenylacetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-yloxy)-N-nitro-N-phenylacetamide is O=C(COc1nc2ccccc2s1)N(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2-(1,3-benzothiazol-2-yloxy)-N-nitro-N-phenylacetamide?
The InChIKey is ZWOUSSMFLLREFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S/c19-14(17(18(20)21)11-6-2-1-3-7-11)10-22-15-16-12-8-4-5-9-13(12)23-15/h1-9H,10H2.
What are the key properties of 2-(1,3-benzothiazol-2-yloxy)-N-nitro-N-phenylacetamide?
2-(1,3-benzothiazol-2-yloxy)-N-nitro-N-phenylacetamide has a molecular weight of 329.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yloxy)-N-nitro-N-phenylacetamide is sourced from PubChem (CID 141365851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).