2-(2,3-dimethoxyphenyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole

C18H15FN2O5S — CID 52618910

IUPAC2-(2,3-dimethoxyphenyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole
SMILESCOc1cccc(-c2nc(COc3ccc([N+](=O)[O-])cc3F)cs2)c1OC
InChIInChI=1S/C18H15FN2O5S/c1-24-16-5-3-4-13(17(16)25-2)18-20-11(10-27-18)9-26-15-7-6-12(21(22)23)8-14(15)19/h3-8,10H,9H2,1-2H3
InChIKeyXROOHMLEKMCMPX-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.45
Rot. Bonds7

About 2-(2,3-dimethoxyphenyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole

2-(2,3-dimethoxyphenyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole (PubChem CID 52618910) has the molecular formula C18H15FN2O5S and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole
PubChem CID52618910
Molecular FormulaC18H15FN2O5S
Molecular Weight390.39 g/mol
Exact Mass390.07
IUPAC Name2-(2,3-dimethoxyphenyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole
SMILESCOc1cccc(-c2nc(COc3ccc([N+](=O)[O-])cc3F)cs2)c1OC
InChIInChI=1S/C18H15FN2O5S/c1-24-16-5-3-4-13(17(16)25-2)18-20-11(10-27-18)9-26-15-7-6-12(21(22)23)8-14(15)19/h3-8,10H,9H2,1-2H3
InChIKeyXROOHMLEKMCMPX-UHFFFAOYSA-N
XLogP4.45
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.45
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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Related Compounds

2-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
CID 60586449
4-[(4-bromo-2-fluorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole
CID 27352237
4-[(2-chloro-4-fluorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole
CID 26763485
4-[(2-methoxy-5-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole
CID 8946764
4-[(2,5-dichlorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole
CID 7431881
2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde
CID 38926198
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate
CID 9364416
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 31976793
2-(2,3-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 145341916
4-[(5-fluoro-2-nitrophenoxy)methyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 9492660
2-(2,3-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 46549702
6-[(2-fluoro-4-nitrophenoxy)methyl]pyridine-2-carboxylic acid
CID 106903319

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxyphenyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole?
The IUPAC name of 2-(2,3-dimethoxyphenyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole (CID 52618910) is 2-(2,3-dimethoxyphenyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole is COc1cccc(-c2nc(COc3ccc([N+](=O)[O-])cc3F)cs2)c1OC.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole?
The InChIKey is XROOHMLEKMCMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O5S/c1-24-16-5-3-4-13(17(16)25-2)18-20-11(10-27-18)9-26-15-7-6-12(21(22)23)8-14(15)19/h3-8,10H,9H2,1-2H3.
What are the key properties of 2-(2,3-dimethoxyphenyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole?
2-(2,3-dimethoxyphenyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole has a molecular weight of 390.39 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxyphenyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole is sourced from PubChem (CID 52618910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).