5-nitro-2-(4-nitrophenoxy)-1,3-thiazole

C9H5N3O5S — CID 622478

IUPAC5-nitro-2-(4-nitrophenoxy)-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(Oc2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C9H5N3O5S/c13-11(14)6-1-3-7(4-2-6)17-9-10-5-8(18-9)12(15)16/h1-5H
InChIKeyNOQVDHNRXTUSMD-UHFFFAOYSA-N
MW267.22 g/mol
LogP2.75
Rot. Bonds4

About 5-nitro-2-(4-nitrophenoxy)-1,3-thiazole

5-nitro-2-(4-nitrophenoxy)-1,3-thiazole (PubChem CID 622478) has the molecular formula C9H5N3O5S and a molecular weight of 267.22 g/mol. Its IUPAC name is 5-nitro-2-(4-nitrophenoxy)-1,3-thiazole.

Molecular Properties

Compound Name5-nitro-2-(4-nitrophenoxy)-1,3-thiazole
PubChem CID622478
Molecular FormulaC9H5N3O5S
Molecular Weight267.22 g/mol
Exact Mass266.99
IUPAC Name5-nitro-2-(4-nitrophenoxy)-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(Oc2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C9H5N3O5S/c13-11(14)6-1-3-7(4-2-6)17-9-10-5-8(18-9)12(15)16/h1-5H
InChIKeyNOQVDHNRXTUSMD-UHFFFAOYSA-N
XLogP2.75
TPSA108.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.22
LogP ≤ 52.75
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 5-nitro-2-(4-nitrophenoxy)-1,3-thiazole?
The IUPAC name of 5-nitro-2-(4-nitrophenoxy)-1,3-thiazole (CID 622478) is 5-nitro-2-(4-nitrophenoxy)-1,3-thiazole.
What is the SMILES notation for 5-nitro-2-(4-nitrophenoxy)-1,3-thiazole?
The canonical SMILES for 5-nitro-2-(4-nitrophenoxy)-1,3-thiazole is O=[N+]([O-])c1ccc(Oc2ncc([N+](=O)[O-])s2)cc1.
What is the InChIKey of 5-nitro-2-(4-nitrophenoxy)-1,3-thiazole?
The InChIKey is NOQVDHNRXTUSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O5S/c13-11(14)6-1-3-7(4-2-6)17-9-10-5-8(18-9)12(15)16/h1-5H.
What are the key properties of 5-nitro-2-(4-nitrophenoxy)-1,3-thiazole?
5-nitro-2-(4-nitrophenoxy)-1,3-thiazole has a molecular weight of 267.22 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(4-nitrophenoxy)-1,3-thiazole is sourced from PubChem (CID 622478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).