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

C21H15N3O4S — CID 3603923

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H15N3O4S/c25-20(13-28-18-10-3-2-9-17(18)24(26)27)22-15-7-5-6-14(12-15)21-23-16-8-1-4-11-19(16)29-21/h1-12H,13H2,(H,22,25)
InChIKeyKDKKLPZQHGQHRV-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.89
Rot. Bonds6

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

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide (PubChem CID 3603923) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide
PubChem CID3603923
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H15N3O4S/c25-20(13-28-18-10-3-2-9-17(18)24(26)27)22-15-7-5-6-14(12-15)21-23-16-8-1-4-11-19(16)29-21/h1-12H,13H2,(H,22,25)
InChIKeyKDKKLPZQHGQHRV-UHFFFAOYSA-N
XLogP4.89
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.89
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-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]acetamide
CID 934737
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy)acetamide
CID 45103532
N-(2-methyl-1,3-benzothiazol-6-yl)-2-(3-methylphenoxy)acetamide
CID 2090688
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-phenoxyacetamide
CID 1133003
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 1348850
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-methoxyphenoxy)acetamide
CID 5072308
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(2-fluorophenoxy)acetamide
CID 16015830
N-(6-Nitro-benzothiazol-2-yl)-2-m-tolyloxy-acetamide
CID 731662
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(2-chlorophenoxy)acetamide
CID 1358809
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methylphenoxy)acetamide
CID 1364257
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-phenoxyacetamide
CID 1366812
2-(2-tert-butylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 1591669

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide (CID 3603923) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide is O=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is KDKKLPZQHGQHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c25-20(13-28-18-10-3-2-9-17(18)24(26)27)22-15-7-5-6-14(12-15)21-23-16-8-1-4-11-19(16)29-21/h1-12H,13H2,(H,22,25).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 405.44 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 3603923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).