N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenoxy)acetamide

C22H17N3O4S — CID 18279752

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H17N3O4S/c26-21(14-29-18-11-9-17(10-12-18)25(27)28)23-16-7-5-15(6-8-16)13-22-24-19-3-1-2-4-20(19)30-22/h1-12H,13-14H2,(H,23,26)
InChIKeySGIUEQGYPXXRGF-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.81
Rot. Bonds7

About N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenoxy)acetamide

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 18279752) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenoxy)acetamide
PubChem CID18279752
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H17N3O4S/c26-21(14-29-18-11-9-17(10-12-18)25(27)28)23-16-7-5-15(6-8-16)13-22-24-19-3-1-2-4-20(19)30-22/h1-12H,13-14H2,(H,23,26)
InChIKeySGIUEQGYPXXRGF-UHFFFAOYSA-N
XLogP4.81
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.81
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-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 86577333
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1343042
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide
CID 2208872
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1293093
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 86577376
N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 674702
N-(4-nitrophenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 3114321
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide
CID 112771313
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(2,4-dimethylphenoxy)acetamide
CID 22829849
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1364299

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenoxy)acetamide (CID 18279752) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenoxy)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is SGIUEQGYPXXRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c26-21(14-29-18-11-9-17(10-12-18)25(27)28)23-16-7-5-15(6-8-16)13-22-24-19-3-1-2-4-20(19)30-22/h1-12H,13-14H2,(H,23,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenoxy)acetamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 419.46 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 18279752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).