N-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide

C17H13N3O5S — CID 127050758

IUPACN-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide
SMILESO=C(COc1ccc(Oc2ccccc2)cc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C17H13N3O5S/c21-15(19-17-18-10-16(26-17)20(22)23)11-24-12-6-8-14(9-7-12)25-13-4-2-1-3-5-13/h1-10H,11H2,(H,18,19,21)
InChIKeyBYPLYYGQYPRAPQ-UHFFFAOYSA-N
MW371.37 g/mol
LogP3.86
Rot. Bonds7

About N-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide

N-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide (PubChem CID 127050758) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is N-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide
PubChem CID127050758
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC NameN-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide
SMILESO=C(COc1ccc(Oc2ccccc2)cc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C17H13N3O5S/c21-15(19-17-18-10-16(26-17)20(22)23)11-24-12-6-8-14(9-7-12)25-13-4-2-1-3-5-13/h1-10H,11H2,(H,18,19,21)
InChIKeyBYPLYYGQYPRAPQ-UHFFFAOYSA-N
XLogP3.86
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.86
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-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 6055491
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate
CID 23883710
N-(5-nitro-1,3-thiazol-2-yl)-3-phenylsulfanylpropanamide
CID 2973288
2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3619772
2-(2-methoxyphenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3376734
6-[(5-nitro-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
CID 15741046
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate
CID 4314898
2-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3390048
N-(2-hydroxy-6-nitrophenyl)-2-phenoxyacetamide
CID 107681256
3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907671
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23883666
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23996192

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide?
The IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide (CID 127050758) is N-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide.
What is the SMILES notation for N-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide?
The canonical SMILES for N-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide is O=C(COc1ccc(Oc2ccccc2)cc1)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of N-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide?
The InChIKey is BYPLYYGQYPRAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S/c21-15(19-17-18-10-16(26-17)20(22)23)11-24-12-6-8-14(9-7-12)25-13-4-2-1-3-5-13/h1-10H,11H2,(H,18,19,21).
What are the key properties of N-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide?
N-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide has a molecular weight of 371.37 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide is sourced from PubChem (CID 127050758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).