N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide

C17H15N3O5S — CID 17177227

IUPACN-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide
SMILESCOc1cc([N+](=O)[O-])cc2sc(NC(=O)COc3ccccc3C)nc12
InChIInChI=1S/C17H15N3O5S/c1-10-5-3-4-6-12(10)25-9-15(21)18-17-19-16-13(24-2)7-11(20(22)23)8-14(16)26-17/h3-8H,9H2,1-2H3,(H,18,19,21)
InChIKeyFQRLIBLZMOWPRN-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.54
Rot. Bonds6

About N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide

N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide (PubChem CID 17177227) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide
PubChem CID17177227
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC NameN-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide
SMILESCOc1cc([N+](=O)[O-])cc2sc(NC(=O)COc3ccccc3C)nc12
InChIInChI=1S/C17H15N3O5S/c1-10-5-3-4-6-12(10)25-9-15(21)18-17-19-16-13(24-2)7-11(20(22)23)8-14(16)26-17/h3-8H,9H2,1-2H3,(H,18,19,21)
InChIKeyFQRLIBLZMOWPRN-UHFFFAOYSA-N
XLogP3.54
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 17177238
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254504
2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 41145749
2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177149
2-(2,6-dimethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 19217838
methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3108024
2-(4-chloro-2-methylphenoxy)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 3301684
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 19210100
3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4152355
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 18854040
2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177151
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide
CID 17177224

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide (CID 17177227) is N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide is COc1cc([N+](=O)[O-])cc2sc(NC(=O)COc3ccccc3C)nc12.
What is the InChIKey of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide?
The InChIKey is FQRLIBLZMOWPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-10-5-3-4-6-12(10)25-9-15(21)18-17-19-16-13(24-2)7-11(20(22)23)8-14(16)26-17/h3-8H,9H2,1-2H3,(H,18,19,21).
What are the key properties of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide?
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide has a molecular weight of 373.39 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 17177227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).