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

C13H13N3O4S — CID 2947324

IUPACN-(5-nitro-1,3-thiazol-2-yl)-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C13H13N3O4S/c1-2-10(20-9-6-4-3-5-7-9)12(17)15-13-14-8-11(21-13)16(18)19/h3-8,10H,2H2,1H3,(H,14,15,17)
InChIKeyBJQZFWVUWUUMQV-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.85
Rot. Bonds6

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

N-(5-nitro-1,3-thiazol-2-yl)-2-phenoxybutanamide (PubChem CID 2947324) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is N-(5-nitro-1,3-thiazol-2-yl)-2-phenoxybutanamide.

Molecular Properties

Compound NameN-(5-nitro-1,3-thiazol-2-yl)-2-phenoxybutanamide
PubChem CID2947324
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC NameN-(5-nitro-1,3-thiazol-2-yl)-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C13H13N3O4S/c1-2-10(20-9-6-4-3-5-7-9)12(17)15-13-14-8-11(21-13)16(18)19/h3-8,10H,2H2,1H3,(H,14,15,17)
InChIKeyBJQZFWVUWUUMQV-UHFFFAOYSA-N
XLogP2.85
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.85
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

2-(4-methoxyphenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 721272
2-phenoxy-N-(1,3-thiazol-2-yl)acetamide
CID 2787061
2-(4-chlorophenoxy)-N-(5-nitro-2-thiazolyl)acetamide
CID 3148028
N-(5-nitro-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2950802
2-(4-fluorophenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 693869
4-phenoxy-N-(1,3-thiazol-2-yl)butanamide
CID 1570036
2-(4-ethoxyphenoxy)-N-1,3-thiazol-2-ylacetamide
CID 732622
N-(5-methyl-1,3-thiazol-2-yl)-2-phenoxyacetamide
CID 2673081
2-(4-chlorophenoxy)-2-methyl-N-(5-nitro-1,3-thiazol-2-yl)propanamide
CID 3152621
[2-[(5-Nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-phenoxyacetate
CID 4274507
2-(2-nitrophenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 717241
N-(5-nitro-1,3-thiazol-2-yl)-2-(3-phenylphenoxy)acetamide
CID 127050443

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-2-phenoxybutanamide?
The IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-2-phenoxybutanamide (CID 2947324) is N-(5-nitro-1,3-thiazol-2-yl)-2-phenoxybutanamide.
What is the SMILES notation for N-(5-nitro-1,3-thiazol-2-yl)-2-phenoxybutanamide?
The canonical SMILES for N-(5-nitro-1,3-thiazol-2-yl)-2-phenoxybutanamide is CCC(Oc1ccccc1)C(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of N-(5-nitro-1,3-thiazol-2-yl)-2-phenoxybutanamide?
The InChIKey is BJQZFWVUWUUMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-2-10(20-9-6-4-3-5-7-9)12(17)15-13-14-8-11(21-13)16(18)19/h3-8,10H,2H2,1H3,(H,14,15,17).
What are the key properties of N-(5-nitro-1,3-thiazol-2-yl)-2-phenoxybutanamide?
N-(5-nitro-1,3-thiazol-2-yl)-2-phenoxybutanamide has a molecular weight of 307.33 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-1,3-thiazol-2-yl)-2-phenoxybutanamide is sourced from PubChem (CID 2947324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).