[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate

C13H10FN3O6S — CID 23733190

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
SMILESO=C(COC(=O)COc1ccccc1F)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C13H10FN3O6S/c14-8-3-1-2-4-9(8)22-7-12(19)23-6-10(18)16-13-15-5-11(24-13)17(20)21/h1-5H,6-7H2,(H,15,16,18)
InChIKeyIJXDKPWPBTYIGH-UHFFFAOYSA-N
MW355.30 g/mol
LogP1.75
Rot. Bonds7

About [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate

[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate (PubChem CID 23733190) has the molecular formula C13H10FN3O6S and a molecular weight of 355.30 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
PubChem CID23733190
Molecular FormulaC13H10FN3O6S
Molecular Weight355.30 g/mol
Exact Mass355.03
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
SMILESO=C(COC(=O)COc1ccccc1F)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C13H10FN3O6S/c14-8-3-1-2-4-9(8)22-7-12(19)23-6-10(18)16-13-15-5-11(24-13)17(20)21/h1-5H,6-7H2,(H,15,16,18)
InChIKeyIJXDKPWPBTYIGH-UHFFFAOYSA-N
XLogP1.75
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate (CID 23733190) is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate is O=C(COC(=O)COc1ccccc1F)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate?
The InChIKey is IJXDKPWPBTYIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O6S/c14-8-3-1-2-4-9(8)22-7-12(19)23-6-10(18)16-13-15-5-11(24-13)17(20)21/h1-5H,6-7H2,(H,15,16,18).
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate?
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate has a molecular weight of 355.30 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate is sourced from PubChem (CID 23733190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).