methyl 5-amino-3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-1,2-thiazole-4-carboxylate

C14H14FN3O4S — CID 171829947

IUPACmethyl 5-amino-3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-1,2-thiazole-4-carboxylate
SMILESCNC(=O)c1cc(COc2nsc(N)c2C(=O)OC)ccc1F
InChIInChI=1S/C14H14FN3O4S/c1-17-12(19)8-5-7(3-4-9(8)15)6-22-13-10(14(20)21-2)11(16)23-18-13/h3-5H,6,16H2,1-2H3,(H,17,19)
InChIKeyBUJIFKMMXUKUEK-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.59
Rot. Bonds5

About methyl 5-amino-3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-1,2-thiazole-4-carboxylate

methyl 5-amino-3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-1,2-thiazole-4-carboxylate (PubChem CID 171829947) has the molecular formula C14H14FN3O4S and a molecular weight of 339.35 g/mol. Its IUPAC name is methyl 5-amino-3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-1,2-thiazole-4-carboxylate
PubChem CID171829947
Molecular FormulaC14H14FN3O4S
Molecular Weight339.35 g/mol
Exact Mass339.07
IUPAC Namemethyl 5-amino-3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-1,2-thiazole-4-carboxylate
SMILESCNC(=O)c1cc(COc2nsc(N)c2C(=O)OC)ccc1F
InChIInChI=1S/C14H14FN3O4S/c1-17-12(19)8-5-7(3-4-9(8)15)6-22-13-10(14(20)21-2)11(16)23-18-13/h3-5H,6,16H2,1-2H3,(H,17,19)
InChIKeyBUJIFKMMXUKUEK-UHFFFAOYSA-N
XLogP1.59
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 5-amino-3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-1,2-thiazole-4-carboxylate (CID 171829947) is methyl 5-amino-3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-1,2-thiazole-4-carboxylate is CNC(=O)c1cc(COc2nsc(N)c2C(=O)OC)ccc1F.
What is the InChIKey of methyl 5-amino-3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-1,2-thiazole-4-carboxylate?
The InChIKey is BUJIFKMMXUKUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O4S/c1-17-12(19)8-5-7(3-4-9(8)15)6-22-13-10(14(20)21-2)11(16)23-18-13/h3-5H,6,16H2,1-2H3,(H,17,19).
What are the key properties of methyl 5-amino-3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-1,2-thiazole-4-carboxylate?
methyl 5-amino-3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-1,2-thiazole-4-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 171829947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).