5-[(5-fluoro-2-nitrophenoxy)methyl]-2-methyl-1,3-thiazole

C11H9FN2O3S — CID 78968779

IUPAC5-[(5-fluoro-2-nitrophenoxy)methyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(COc2cc(F)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C11H9FN2O3S/c1-7-13-5-9(18-7)6-17-11-4-8(12)2-3-10(11)14(15)16/h2-5H,6H2,1H3
InChIKeyNDTUTXDDSAWHPN-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.08
Rot. Bonds4

About 5-[(5-fluoro-2-nitrophenoxy)methyl]-2-methyl-1,3-thiazole

5-[(5-fluoro-2-nitrophenoxy)methyl]-2-methyl-1,3-thiazole (PubChem CID 78968779) has the molecular formula C11H9FN2O3S and a molecular weight of 268.27 g/mol. Its IUPAC name is 5-[(5-fluoro-2-nitrophenoxy)methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[(5-fluoro-2-nitrophenoxy)methyl]-2-methyl-1,3-thiazole
PubChem CID78968779
Molecular FormulaC11H9FN2O3S
Molecular Weight268.27 g/mol
Exact Mass268.03
IUPAC Name5-[(5-fluoro-2-nitrophenoxy)methyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(COc2cc(F)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C11H9FN2O3S/c1-7-13-5-9(18-7)6-17-11-4-8(12)2-3-10(11)14(15)16/h2-5H,6H2,1H3
InChIKeyNDTUTXDDSAWHPN-UHFFFAOYSA-N
XLogP3.08
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(5-fluoro-2-nitrophenoxy)methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[(5-fluoro-2-nitrophenoxy)methyl]-2-methyl-1,3-thiazole (CID 78968779) is 5-[(5-fluoro-2-nitrophenoxy)methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[(5-fluoro-2-nitrophenoxy)methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[(5-fluoro-2-nitrophenoxy)methyl]-2-methyl-1,3-thiazole is Cc1ncc(COc2cc(F)ccc2[N+](=O)[O-])s1.
What is the InChIKey of 5-[(5-fluoro-2-nitrophenoxy)methyl]-2-methyl-1,3-thiazole?
The InChIKey is NDTUTXDDSAWHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3S/c1-7-13-5-9(18-7)6-17-11-4-8(12)2-3-10(11)14(15)16/h2-5H,6H2,1H3.
What are the key properties of 5-[(5-fluoro-2-nitrophenoxy)methyl]-2-methyl-1,3-thiazole?
5-[(5-fluoro-2-nitrophenoxy)methyl]-2-methyl-1,3-thiazole has a molecular weight of 268.27 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2-nitrophenoxy)methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 78968779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).