N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide

C22H17N3O4S — CID 1364299

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)COc4ccc([N+](=O)[O-])cc4)cc3)sc2c1
InChIInChI=1S/C22H17N3O4S/c1-14-2-11-19-20(12-14)30-22(24-19)15-3-5-16(6-4-15)23-21(26)13-29-18-9-7-17(8-10-18)25(27)28/h2-12H,13H2,1H3,(H,23,26)
InChIKeyBDQSHGITPWSNLJ-UHFFFAOYSA-N
MW419.46 g/mol
LogP5.20
Rot. Bonds6

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 1364299) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
PubChem CID1364299
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)COc4ccc([N+](=O)[O-])cc4)cc3)sc2c1
InChIInChI=1S/C22H17N3O4S/c1-14-2-11-19-20(12-14)30-22(24-19)15-3-5-16(6-4-15)23-21(26)13-29-18-9-7-17(8-10-18)25(27)28/h2-12H,13H2,1H3,(H,23,26)
InChIKeyBDQSHGITPWSNLJ-UHFFFAOYSA-N
XLogP5.20
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.46
LogP ≤ 55.20
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-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1343042
2-(2-formyl-4-nitrophenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 34743808
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634342
2-(2,6-dimethylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4511260
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide
CID 112771313
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide
CID 2208872
N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide
CID 22776248
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521216
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide (CID 1364299) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide is Cc1ccc2nc(-c3ccc(NC(=O)COc4ccc([N+](=O)[O-])cc4)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is BDQSHGITPWSNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-14-2-11-19-20(12-14)30-22(24-19)15-3-5-16(6-4-15)23-21(26)13-29-18-9-7-17(8-10-18)25(27)28/h2-12H,13H2,1H3,(H,23,26).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 419.46 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 1364299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).