2-[1-(4-bromo-1,3-thiazol-2-yl)-3-methylazetidin-3-yl]oxyacetic acid

C9H11BrN2O3S — CID 102658010

IUPAC2-[1-(4-bromo-1,3-thiazol-2-yl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2nc(Br)cs2)C1
InChIInChI=1S/C9H11BrN2O3S/c1-9(15-2-7(13)14)4-12(5-9)8-11-6(10)3-16-8/h3H,2,4-5H2,1H3,(H,13,14)
InChIKeySCAUGFGQKKGGDN-UHFFFAOYSA-N
MW307.17 g/mol
LogP1.59
Rot. Bonds4

About 2-[1-(4-bromo-1,3-thiazol-2-yl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(4-bromo-1,3-thiazol-2-yl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658010) has the molecular formula C9H11BrN2O3S and a molecular weight of 307.17 g/mol. Its IUPAC name is 2-[1-(4-bromo-1,3-thiazol-2-yl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-1,3-thiazol-2-yl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658010
Molecular FormulaC9H11BrN2O3S
Molecular Weight307.17 g/mol
Exact Mass305.97
IUPAC Name2-[1-(4-bromo-1,3-thiazol-2-yl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2nc(Br)cs2)C1
InChIInChI=1S/C9H11BrN2O3S/c1-9(15-2-7(13)14)4-12(5-9)8-11-6(10)3-16-8/h3H,2,4-5H2,1H3,(H,13,14)
InChIKeySCAUGFGQKKGGDN-UHFFFAOYSA-N
XLogP1.59
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-1,3-thiazol-2-yl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(4-bromo-1,3-thiazol-2-yl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102658010) is 2-[1-(4-bromo-1,3-thiazol-2-yl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(4-bromo-1,3-thiazol-2-yl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(4-bromo-1,3-thiazol-2-yl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(c2nc(Br)cs2)C1.
What is the InChIKey of 2-[1-(4-bromo-1,3-thiazol-2-yl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is SCAUGFGQKKGGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3S/c1-9(15-2-7(13)14)4-12(5-9)8-11-6(10)3-16-8/h3H,2,4-5H2,1H3,(H,13,14).
What are the key properties of 2-[1-(4-bromo-1,3-thiazol-2-yl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(4-bromo-1,3-thiazol-2-yl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 307.17 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-1,3-thiazol-2-yl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).