5-bromo-1,3-thiazol-2-amine;methyl 5-[(2-amino-1,3-thiazol-5-yl)oxy]-2-fluorobenzoate

C14H12BrFN4O3S2 — CID 158776626

IUPAC5-bromo-1,3-thiazol-2-amine;methyl 5-[(2-amino-1,3-thiazol-5-yl)oxy]-2-fluorobenzoate
SMILESCOC(=O)c1cc(Oc2cnc(N)s2)ccc1F.Nc1ncc(Br)s1
InChIInChI=1S/C11H9FN2O3S.C3H3BrN2S/c1-16-10(15)7-4-6(2-3-8(7)12)17-9-5-14-11(13)18-9;4-2-1-6-3(5)7-2/h2-5H,1H3,(H2,13,14);1H,(H2,5,6)
InChIKeyIQNXWFJMBQVJOA-UHFFFAOYSA-N
MW447.31 g/mol
LogP3.93
Rot. Bonds3

About 5-bromo-1,3-thiazol-2-amine;methyl 5-[(2-amino-1,3-thiazol-5-yl)oxy]-2-fluorobenzoate

5-bromo-1,3-thiazol-2-amine;methyl 5-[(2-amino-1,3-thiazol-5-yl)oxy]-2-fluorobenzoate (PubChem CID 158776626) has the molecular formula C14H12BrFN4O3S2 and a molecular weight of 447.31 g/mol. Its IUPAC name is 5-bromo-1,3-thiazol-2-amine;methyl 5-[(2-amino-1,3-thiazol-5-yl)oxy]-2-fluorobenzoate.

Molecular Properties

Compound Name5-bromo-1,3-thiazol-2-amine;methyl 5-[(2-amino-1,3-thiazol-5-yl)oxy]-2-fluorobenzoate
PubChem CID158776626
Molecular FormulaC14H12BrFN4O3S2
Molecular Weight447.31 g/mol
Exact Mass445.95
IUPAC Name5-bromo-1,3-thiazol-2-amine;methyl 5-[(2-amino-1,3-thiazol-5-yl)oxy]-2-fluorobenzoate
SMILESCOC(=O)c1cc(Oc2cnc(N)s2)ccc1F.Nc1ncc(Br)s1
InChIInChI=1S/C11H9FN2O3S.C3H3BrN2S/c1-16-10(15)7-4-6(2-3-8(7)12)17-9-5-14-11(13)18-9;4-2-1-6-3(5)7-2/h2-5H,1H3,(H2,13,14);1H,(H2,5,6)
InChIKeyIQNXWFJMBQVJOA-UHFFFAOYSA-N
XLogP3.93
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-thiazol-2-amine;methyl 5-[(2-amino-1,3-thiazol-5-yl)oxy]-2-fluorobenzoate?
The IUPAC name of 5-bromo-1,3-thiazol-2-amine;methyl 5-[(2-amino-1,3-thiazol-5-yl)oxy]-2-fluorobenzoate (CID 158776626) is 5-bromo-1,3-thiazol-2-amine;methyl 5-[(2-amino-1,3-thiazol-5-yl)oxy]-2-fluorobenzoate.
What is the SMILES notation for 5-bromo-1,3-thiazol-2-amine;methyl 5-[(2-amino-1,3-thiazol-5-yl)oxy]-2-fluorobenzoate?
The canonical SMILES for 5-bromo-1,3-thiazol-2-amine;methyl 5-[(2-amino-1,3-thiazol-5-yl)oxy]-2-fluorobenzoate is COC(=O)c1cc(Oc2cnc(N)s2)ccc1F.Nc1ncc(Br)s1.
What is the InChIKey of 5-bromo-1,3-thiazol-2-amine;methyl 5-[(2-amino-1,3-thiazol-5-yl)oxy]-2-fluorobenzoate?
The InChIKey is IQNXWFJMBQVJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3S.C3H3BrN2S/c1-16-10(15)7-4-6(2-3-8(7)12)17-9-5-14-11(13)18-9;4-2-1-6-3(5)7-2/h2-5H,1H3,(H2,13,14);1H,(H2,5,6).
What are the key properties of 5-bromo-1,3-thiazol-2-amine;methyl 5-[(2-amino-1,3-thiazol-5-yl)oxy]-2-fluorobenzoate?
5-bromo-1,3-thiazol-2-amine;methyl 5-[(2-amino-1,3-thiazol-5-yl)oxy]-2-fluorobenzoate has a molecular weight of 447.31 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-thiazol-2-amine;methyl 5-[(2-amino-1,3-thiazol-5-yl)oxy]-2-fluorobenzoate is sourced from PubChem (CID 158776626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).