2-(3-methyl-4-nitrophenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide

C13H13N3O5S — CID 154755494

IUPAC2-(3-methyl-4-nitrophenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
SMILESCc1cc(OCC(=O)NCc2csc(=O)[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5S/c1-8-4-10(2-3-11(8)16(19)20)21-6-12(17)14-5-9-7-22-13(18)15-9/h2-4,7H,5-6H2,1H3,(H,14,17)(H,15,18)
InChIKeyQRKKBIXTVPYEEA-UHFFFAOYSA-N
MW323.33 g/mol
LogP1.35
Rot. Bonds6

About 2-(3-methyl-4-nitrophenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide

2-(3-methyl-4-nitrophenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide (PubChem CID 154755494) has the molecular formula C13H13N3O5S and a molecular weight of 323.33 g/mol. Its IUPAC name is 2-(3-methyl-4-nitrophenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-methyl-4-nitrophenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
PubChem CID154755494
Molecular FormulaC13H13N3O5S
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC Name2-(3-methyl-4-nitrophenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
SMILESCc1cc(OCC(=O)NCc2csc(=O)[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5S/c1-8-4-10(2-3-11(8)16(19)20)21-6-12(17)14-5-9-7-22-13(18)15-9/h2-4,7H,5-6H2,1H3,(H,14,17)(H,15,18)
InChIKeyQRKKBIXTVPYEEA-UHFFFAOYSA-N
XLogP1.35
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.35
H-Bond Donors ≤ 52
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

2-(3-methyl-4-nitrophenoxy)-N-[(2-methylphenyl)methyl]acetamide
CID 51216495
2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569
N-[(2-fluorophenyl)methyl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 8648197
3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 53264025
2-(3-methyl-4-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 31880526
N-tert-butyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406792
2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
CID 106381452
2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylacetamide
CID 8648040
2-(3-methyl-4-nitrophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 31880593
N-[2-(2,4-dimethylphenoxy)ethyl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 8648147
N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406901
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406843

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitrophenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide?
The IUPAC name of 2-(3-methyl-4-nitrophenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide (CID 154755494) is 2-(3-methyl-4-nitrophenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(3-methyl-4-nitrophenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-(3-methyl-4-nitrophenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide is Cc1cc(OCC(=O)NCc2csc(=O)[nH]2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitrophenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide?
The InChIKey is QRKKBIXTVPYEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5S/c1-8-4-10(2-3-11(8)16(19)20)21-6-12(17)14-5-9-7-22-13(18)15-9/h2-4,7H,5-6H2,1H3,(H,14,17)(H,15,18).
What are the key properties of 2-(3-methyl-4-nitrophenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide?
2-(3-methyl-4-nitrophenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide has a molecular weight of 323.33 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitrophenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide is sourced from PubChem (CID 154755494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).