2-[(4-bromo-1,3-thiazol-2-yl)-prop-2-ynylamino]acetic acid

C8H7BrN2O2S — CID 79398848

IUPAC2-[(4-bromo-1,3-thiazol-2-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1nc(Br)cs1
InChIInChI=1S/C8H7BrN2O2S/c1-2-3-11(4-7(12)13)8-10-6(9)5-14-8/h1,5H,3-4H2,(H,12,13)
InChIKeyFFWMNUKPULXQLW-UHFFFAOYSA-N
MW275.13 g/mol
LogP1.43
Rot. Bonds4

About 2-[(4-bromo-1,3-thiazol-2-yl)-prop-2-ynylamino]acetic acid

2-[(4-bromo-1,3-thiazol-2-yl)-prop-2-ynylamino]acetic acid (PubChem CID 79398848) has the molecular formula C8H7BrN2O2S and a molecular weight of 275.13 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-thiazol-2-yl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-1,3-thiazol-2-yl)-prop-2-ynylamino]acetic acid
PubChem CID79398848
Molecular FormulaC8H7BrN2O2S
Molecular Weight275.13 g/mol
Exact Mass273.94
IUPAC Name2-[(4-bromo-1,3-thiazol-2-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1nc(Br)cs1
InChIInChI=1S/C8H7BrN2O2S/c1-2-3-11(4-7(12)13)8-10-6(9)5-14-8/h1,5H,3-4H2,(H,12,13)
InChIKeyFFWMNUKPULXQLW-UHFFFAOYSA-N
XLogP1.43
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1,3-thiazol-2-yl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-1,3-thiazol-2-yl)-prop-2-ynylamino]acetic acid (CID 79398848) is 2-[(4-bromo-1,3-thiazol-2-yl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-1,3-thiazol-2-yl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-1,3-thiazol-2-yl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)c1nc(Br)cs1.
What is the InChIKey of 2-[(4-bromo-1,3-thiazol-2-yl)-prop-2-ynylamino]acetic acid?
The InChIKey is FFWMNUKPULXQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O2S/c1-2-3-11(4-7(12)13)8-10-6(9)5-14-8/h1,5H,3-4H2,(H,12,13).
What are the key properties of 2-[(4-bromo-1,3-thiazol-2-yl)-prop-2-ynylamino]acetic acid?
2-[(4-bromo-1,3-thiazol-2-yl)-prop-2-ynylamino]acetic acid has a molecular weight of 275.13 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1,3-thiazol-2-yl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79398848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).