[1-[5-(2-bromo-1,3-thiazol-5-yl)-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid

C16H13BrFN3O3S — CID 173108353

IUPAC[1-[5-(2-bromo-1,3-thiazol-5-yl)-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid
SMILESCc1noc(-c2cnc(Br)s2)c1C(C)(NC(=O)O)c1ccccc1F
InChIInChI=1S/C16H13BrFN3O3S/c1-8-12(13(24-21-8)11-7-19-14(17)25-11)16(2,20-15(22)23)9-5-3-4-6-10(9)18/h3-7,20H,1-2H3,(H,22,23)
InChIKeyNDAIZRYKAHOCMK-UHFFFAOYSA-N
MW426.27 g/mol
LogP4.54
Rot. Bonds4

About [1-[5-(2-bromo-1,3-thiazol-5-yl)-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid

[1-[5-(2-bromo-1,3-thiazol-5-yl)-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid (PubChem CID 173108353) has the molecular formula C16H13BrFN3O3S and a molecular weight of 426.27 g/mol. Its IUPAC name is [1-[5-(2-bromo-1,3-thiazol-5-yl)-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[1-[5-(2-bromo-1,3-thiazol-5-yl)-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid
PubChem CID173108353
Molecular FormulaC16H13BrFN3O3S
Molecular Weight426.27 g/mol
Exact Mass424.98
IUPAC Name[1-[5-(2-bromo-1,3-thiazol-5-yl)-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid
SMILESCc1noc(-c2cnc(Br)s2)c1C(C)(NC(=O)O)c1ccccc1F
InChIInChI=1S/C16H13BrFN3O3S/c1-8-12(13(24-21-8)11-7-19-14(17)25-11)16(2,20-15(22)23)9-5-3-4-6-10(9)18/h3-7,20H,1-2H3,(H,22,23)
InChIKeyNDAIZRYKAHOCMK-UHFFFAOYSA-N
XLogP4.54
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-bromo-1,3-thiazol-5-yl)-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid?
The IUPAC name of [1-[5-(2-bromo-1,3-thiazol-5-yl)-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid (CID 173108353) is [1-[5-(2-bromo-1,3-thiazol-5-yl)-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid.
What is the SMILES notation for [1-[5-(2-bromo-1,3-thiazol-5-yl)-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid?
The canonical SMILES for [1-[5-(2-bromo-1,3-thiazol-5-yl)-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid is Cc1noc(-c2cnc(Br)s2)c1C(C)(NC(=O)O)c1ccccc1F.
What is the InChIKey of [1-[5-(2-bromo-1,3-thiazol-5-yl)-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid?
The InChIKey is NDAIZRYKAHOCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3O3S/c1-8-12(13(24-21-8)11-7-19-14(17)25-11)16(2,20-15(22)23)9-5-3-4-6-10(9)18/h3-7,20H,1-2H3,(H,22,23).
What are the key properties of [1-[5-(2-bromo-1,3-thiazol-5-yl)-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid?
[1-[5-(2-bromo-1,3-thiazol-5-yl)-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid has a molecular weight of 426.27 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-bromo-1,3-thiazol-5-yl)-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 173108353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).