N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(5-methyl-2-nitrophenoxy)acetamide

C16H12FN3O4S — CID 51184950

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-2-(5-methyl-2-nitrophenoxy)acetamide
SMILESCc1ccc([N+](=O)[O-])c(OCC(=O)Nc2nc3ccc(F)cc3s2)c1
InChIInChI=1S/C16H12FN3O4S/c1-9-2-5-12(20(22)23)13(6-9)24-8-15(21)19-16-18-11-4-3-10(17)7-14(11)25-16/h2-7H,8H2,1H3,(H,18,19,21)
InChIKeyUWQVODOUAZHAHX-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.67
Rot. Bonds5

About N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(5-methyl-2-nitrophenoxy)acetamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(5-methyl-2-nitrophenoxy)acetamide (PubChem CID 51184950) has the molecular formula C16H12FN3O4S and a molecular weight of 361.35 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(5-methyl-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2-(5-methyl-2-nitrophenoxy)acetamide
PubChem CID51184950
Molecular FormulaC16H12FN3O4S
Molecular Weight361.35 g/mol
Exact Mass361.05
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2-(5-methyl-2-nitrophenoxy)acetamide
SMILESCc1ccc([N+](=O)[O-])c(OCC(=O)Nc2nc3ccc(F)cc3s2)c1
InChIInChI=1S/C16H12FN3O4S/c1-9-2-5-12(20(22)23)13(6-9)24-8-15(21)19-16-18-11-4-3-10(17)7-14(11)25-16/h2-7H,8H2,1H3,(H,18,19,21)
InChIKeyUWQVODOUAZHAHX-UHFFFAOYSA-N
XLogP3.67
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.67
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-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 7793934
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 18854040
2-(2,4-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836392
2-(2-cyanophenoxy)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 7733369
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 953564
N-(2-chloro-4-methylphenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 2690934
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenoxy)acetamide
CID 53268762
2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836502
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-(5-methyl-2-nitrophenoxy)acetamide
CID 41459403
2-(2,4-dichlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 4126350
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 9492640
2-(5-fluoro-2-nitrophenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 8873298

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(5-methyl-2-nitrophenoxy)acetamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(5-methyl-2-nitrophenoxy)acetamide (CID 51184950) is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(5-methyl-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(5-methyl-2-nitrophenoxy)acetamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(5-methyl-2-nitrophenoxy)acetamide is Cc1ccc([N+](=O)[O-])c(OCC(=O)Nc2nc3ccc(F)cc3s2)c1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(5-methyl-2-nitrophenoxy)acetamide?
The InChIKey is UWQVODOUAZHAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O4S/c1-9-2-5-12(20(22)23)13(6-9)24-8-15(21)19-16-18-11-4-3-10(17)7-14(11)25-16/h2-7H,8H2,1H3,(H,18,19,21).
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(5-methyl-2-nitrophenoxy)acetamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(5-methyl-2-nitrophenoxy)acetamide has a molecular weight of 361.35 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(5-methyl-2-nitrophenoxy)acetamide is sourced from PubChem (CID 51184950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).