[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-nitrophenoxy)acetate

C18H13FN2O5S — CID 7770680

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-nitrophenoxy)acetate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)OCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H13FN2O5S/c19-13-3-1-12(2-4-13)18-20-14(11-27-18)9-26-17(22)10-25-16-7-5-15(6-8-16)21(23)24/h1-8,11H,9-10H2
InChIKeyILSKVRZQSYCJIP-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.98
Rot. Bonds7

About [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-nitrophenoxy)acetate

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-nitrophenoxy)acetate (PubChem CID 7770680) has the molecular formula C18H13FN2O5S and a molecular weight of 388.38 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-nitrophenoxy)acetate
PubChem CID7770680
Molecular FormulaC18H13FN2O5S
Molecular Weight388.38 g/mol
Exact Mass388.05
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-nitrophenoxy)acetate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)OCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H13FN2O5S/c19-13-3-1-12(2-4-13)18-20-14(11-27-18)9-26-17(22)10-25-16-7-5-15(6-8-16)21(23)24/h1-8,11H,9-10H2
InChIKeyILSKVRZQSYCJIP-UHFFFAOYSA-N
XLogP3.98
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-nitrophenoxy)acetate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-nitrophenoxy)acetate (CID 7770680) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-nitrophenoxy)acetate is O=C(COc1ccc([N+](=O)[O-])cc1)OCc1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-nitrophenoxy)acetate?
The InChIKey is ILSKVRZQSYCJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O5S/c19-13-3-1-12(2-4-13)18-20-14(11-27-18)9-26-17(22)10-25-16-7-5-15(6-8-16)21(23)24/h1-8,11H,9-10H2.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-nitrophenoxy)acetate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-nitrophenoxy)acetate has a molecular weight of 388.38 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 7770680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).