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

C17H14FN3O4S — CID 9483873

IUPAC4-[(5-fluoro-2-nitrophenoxy)methyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(Nc2nc(COc3cc(F)ccc3[N+](=O)[O-])cs2)cc1
InChIInChI=1S/C17H14FN3O4S/c1-24-14-5-3-12(4-6-14)19-17-20-13(10-26-17)9-25-16-8-11(18)2-7-15(16)21(22)23/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyJBGLEGKXWQTHQC-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.52
Rot. Bonds7

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

4-[(5-fluoro-2-nitrophenoxy)methyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 9483873) has the molecular formula C17H14FN3O4S and a molecular weight of 375.38 g/mol. Its IUPAC name is 4-[(5-fluoro-2-nitrophenoxy)methyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[(5-fluoro-2-nitrophenoxy)methyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
PubChem CID9483873
Molecular FormulaC17H14FN3O4S
Molecular Weight375.38 g/mol
Exact Mass375.07
IUPAC Name4-[(5-fluoro-2-nitrophenoxy)methyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(Nc2nc(COc3cc(F)ccc3[N+](=O)[O-])cs2)cc1
InChIInChI=1S/C17H14FN3O4S/c1-24-14-5-3-12(4-6-14)19-17-20-13(10-26-17)9-25-16-8-11(18)2-7-15(16)21(22)23/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyJBGLEGKXWQTHQC-UHFFFAOYSA-N
XLogP4.52
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
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 4-[(5-fluoro-2-nitrophenoxy)methyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[(5-fluoro-2-nitrophenoxy)methyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine (CID 9483873) is 4-[(5-fluoro-2-nitrophenoxy)methyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[(5-fluoro-2-nitrophenoxy)methyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[(5-fluoro-2-nitrophenoxy)methyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine is COc1ccc(Nc2nc(COc3cc(F)ccc3[N+](=O)[O-])cs2)cc1.
What is the InChIKey of 4-[(5-fluoro-2-nitrophenoxy)methyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is JBGLEGKXWQTHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4S/c1-24-14-5-3-12(4-6-14)19-17-20-13(10-26-17)9-25-16-8-11(18)2-7-15(16)21(22)23/h2-8,10H,9H2,1H3,(H,19,20).
What are the key properties of 4-[(5-fluoro-2-nitrophenoxy)methyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine?
4-[(5-fluoro-2-nitrophenoxy)methyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 375.38 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-nitrophenoxy)methyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 9483873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).