methyl 2-[(2-amino-1,3-thiazol-4-yl)methoxy]-4-fluorobenzoate;methyl 4-fluoro-2-hydroxybenzoate

C20H18F2N2O6S — CID 158970258

IUPACmethyl 2-[(2-amino-1,3-thiazol-4-yl)methoxy]-4-fluorobenzoate;methyl 4-fluoro-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(F)cc1O.COC(=O)c1ccc(F)cc1OCc1csc(N)n1
InChIInChI=1S/C12H11FN2O3S.C8H7FO3/c1-17-11(16)9-3-2-7(13)4-10(9)18-5-8-6-19-12(14)15-8;1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,6H,5H2,1H3,(H2,14,15);2-4,10H,1H3
InChIKeyJNSJNCTVNARCAY-UHFFFAOYSA-N
MW452.44 g/mol
LogP3.55
Rot. Bonds5

About methyl 2-[(2-amino-1,3-thiazol-4-yl)methoxy]-4-fluorobenzoate;methyl 4-fluoro-2-hydroxybenzoate

methyl 2-[(2-amino-1,3-thiazol-4-yl)methoxy]-4-fluorobenzoate;methyl 4-fluoro-2-hydroxybenzoate (PubChem CID 158970258) has the molecular formula C20H18F2N2O6S and a molecular weight of 452.44 g/mol. Its IUPAC name is methyl 2-[(2-amino-1,3-thiazol-4-yl)methoxy]-4-fluorobenzoate;methyl 4-fluoro-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-1,3-thiazol-4-yl)methoxy]-4-fluorobenzoate;methyl 4-fluoro-2-hydroxybenzoate
PubChem CID158970258
Molecular FormulaC20H18F2N2O6S
Molecular Weight452.44 g/mol
Exact Mass452.09
IUPAC Namemethyl 2-[(2-amino-1,3-thiazol-4-yl)methoxy]-4-fluorobenzoate;methyl 4-fluoro-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(F)cc1O.COC(=O)c1ccc(F)cc1OCc1csc(N)n1
InChIInChI=1S/C12H11FN2O3S.C8H7FO3/c1-17-11(16)9-3-2-7(13)4-10(9)18-5-8-6-19-12(14)15-8;1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,6H,5H2,1H3,(H2,14,15);2-4,10H,1H3
InChIKeyJNSJNCTVNARCAY-UHFFFAOYSA-N
XLogP3.55
TPSA120.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(2-amino-1,3-thiazol-4-yl)methoxy]-4-fluorobenzoate;methyl 4-fluoro-2-hydroxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(4-oxo-4H-chromene-2-carboxamido)thiazole-4-carboxylate
CID 3386436
(2-Aminothiazol-4-yl)methyl 2-[2-(trifluoromethoxy)phenyl]acetate
CID 57379731
2-[(2-Methyl-1,3-thiazol-4-yl)methoxy]benzoic acid
CID 4962844
Methyl 2-((2-aminothiazol-4-yl)methoxy)-4-fluorobenzoate
CID 86642874
2-[(3-fluorophenyl)methoxy]-N-[4-[(3-fluorophenyl)methoxymethyl]-1,3-thiazol-2-yl]benzamide
CID 141216452
[2-[[4-(2-Ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609349
[2-[(4-Fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-hydroxy-4-methoxybenzoate
CID 8286401
[2-[(4-Fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-hydroxy-4-methylbenzoate
CID 8549695
[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 8606315
[2-(3-Fluorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8679237
(2-Fluorophenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731702
[2-(4-Fluorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731727

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-1,3-thiazol-4-yl)methoxy]-4-fluorobenzoate;methyl 4-fluoro-2-hydroxybenzoate?
The IUPAC name of methyl 2-[(2-amino-1,3-thiazol-4-yl)methoxy]-4-fluorobenzoate;methyl 4-fluoro-2-hydroxybenzoate (CID 158970258) is methyl 2-[(2-amino-1,3-thiazol-4-yl)methoxy]-4-fluorobenzoate;methyl 4-fluoro-2-hydroxybenzoate.
What is the SMILES notation for methyl 2-[(2-amino-1,3-thiazol-4-yl)methoxy]-4-fluorobenzoate;methyl 4-fluoro-2-hydroxybenzoate?
The canonical SMILES for methyl 2-[(2-amino-1,3-thiazol-4-yl)methoxy]-4-fluorobenzoate;methyl 4-fluoro-2-hydroxybenzoate is COC(=O)c1ccc(F)cc1O.COC(=O)c1ccc(F)cc1OCc1csc(N)n1.
What is the InChIKey of methyl 2-[(2-amino-1,3-thiazol-4-yl)methoxy]-4-fluorobenzoate;methyl 4-fluoro-2-hydroxybenzoate?
The InChIKey is JNSJNCTVNARCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S.C8H7FO3/c1-17-11(16)9-3-2-7(13)4-10(9)18-5-8-6-19-12(14)15-8;1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,6H,5H2,1H3,(H2,14,15);2-4,10H,1H3.
What are the key properties of methyl 2-[(2-amino-1,3-thiazol-4-yl)methoxy]-4-fluorobenzoate;methyl 4-fluoro-2-hydroxybenzoate?
methyl 2-[(2-amino-1,3-thiazol-4-yl)methoxy]-4-fluorobenzoate;methyl 4-fluoro-2-hydroxybenzoate has a molecular weight of 452.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-1,3-thiazol-4-yl)methoxy]-4-fluorobenzoate;methyl 4-fluoro-2-hydroxybenzoate is sourced from PubChem (CID 158970258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).