N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide

C12H10FN3O4S — CID 34323907

IUPACN-[4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(COc2cc(F)ccc2[N+](=O)[O-])cs1
InChIInChI=1S/C12H10FN3O4S/c1-7(17)14-12-15-9(6-21-12)5-20-11-4-8(13)2-3-10(11)16(18)19/h2-4,6H,5H2,1H3,(H,14,15,17)
InChIKeyCPSHCDIHELRGAA-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.73
Rot. Bonds5

About N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide

N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 34323907) has the molecular formula C12H10FN3O4S and a molecular weight of 311.29 g/mol. Its IUPAC name is N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID34323907
Molecular FormulaC12H10FN3O4S
Molecular Weight311.29 g/mol
Exact Mass311.04
IUPAC NameN-[4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(COc2cc(F)ccc2[N+](=O)[O-])cs1
InChIInChI=1S/C12H10FN3O4S/c1-7(17)14-12-15-9(6-21-12)5-20-11-4-8(13)2-3-10(11)16(18)19/h2-4,6H,5H2,1H3,(H,14,15,17)
InChIKeyCPSHCDIHELRGAA-UHFFFAOYSA-N
XLogP2.73
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide (CID 34323907) is N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(COc2cc(F)ccc2[N+](=O)[O-])cs1.
What is the InChIKey of N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is CPSHCDIHELRGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4S/c1-7(17)14-12-15-9(6-21-12)5-20-11-4-8(13)2-3-10(11)16(18)19/h2-4,6H,5H2,1H3,(H,14,15,17).
What are the key properties of N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 311.29 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 34323907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).