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

C13H13N3O4S — CID 22285688

IUPAC2-(3,5-dimethylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
SMILESCc1cc(C)cc(OCC(=O)Nc2ncc([N+](=O)[O-])s2)c1
InChIInChI=1S/C13H13N3O4S/c1-8-3-9(2)5-10(4-8)20-7-11(17)15-13-14-6-12(21-13)16(18)19/h3-6H,7H2,1-2H3,(H,14,15,17)
InChIKeyRINUNVHXVCCBLS-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.69
Rot. Bonds5

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

2-(3,5-dimethylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)acetamide (PubChem CID 22285688) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
PubChem CID22285688
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-(3,5-dimethylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
SMILESCc1cc(C)cc(OCC(=O)Nc2ncc([N+](=O)[O-])s2)c1
InChIInChI=1S/C13H13N3O4S/c1-8-3-9(2)5-10(4-8)20-7-11(17)15-13-14-6-12(21-13)16(18)19/h3-6H,7H2,1-2H3,(H,14,15,17)
InChIKeyRINUNVHXVCCBLS-UHFFFAOYSA-N
XLogP2.69
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(3,5-dimethylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)acetamide (CID 22285688) is 2-(3,5-dimethylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)acetamide is Cc1cc(C)cc(OCC(=O)Nc2ncc([N+](=O)[O-])s2)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)acetamide?
The InChIKey is RINUNVHXVCCBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-8-3-9(2)5-10(4-8)20-7-11(17)15-13-14-6-12(21-13)16(18)19/h3-6H,7H2,1-2H3,(H,14,15,17).
What are the key properties of 2-(3,5-dimethylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)acetamide?
2-(3,5-dimethylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)acetamide has a molecular weight of 307.33 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 22285688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).