2-[(5-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid

C11H10FN3O3S — CID 160638531

IUPAC2-[(5-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid
SMILESCC(NC(=S)Nc1noc2ccc(F)cc12)C(=O)O
InChIInChI=1S/C11H10FN3O3S/c1-5(10(16)17)13-11(19)14-9-7-4-6(12)2-3-8(7)18-15-9/h2-5H,1H3,(H,16,17)(H2,13,14,15,19)
InChIKeyQYWMAMMFYDUTKY-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.73
Rot. Bonds3

About 2-[(5-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid

2-[(5-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid (PubChem CID 160638531) has the molecular formula C11H10FN3O3S and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[(5-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid
PubChem CID160638531
Molecular FormulaC11H10FN3O3S
Molecular Weight283.28 g/mol
Exact Mass283.04
IUPAC Name2-[(5-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid
SMILESCC(NC(=S)Nc1noc2ccc(F)cc12)C(=O)O
InChIInChI=1S/C11H10FN3O3S/c1-5(10(16)17)13-11(19)14-9-7-4-6(12)2-3-8(7)18-15-9/h2-5H,1H3,(H,16,17)(H2,13,14,15,19)
InChIKeyQYWMAMMFYDUTKY-UHFFFAOYSA-N
XLogP1.73
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid?
The IUPAC name of 2-[(5-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid (CID 160638531) is 2-[(5-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid.
What is the SMILES notation for 2-[(5-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid?
The canonical SMILES for 2-[(5-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid is CC(NC(=S)Nc1noc2ccc(F)cc12)C(=O)O.
What is the InChIKey of 2-[(5-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid?
The InChIKey is QYWMAMMFYDUTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3S/c1-5(10(16)17)13-11(19)14-9-7-4-6(12)2-3-8(7)18-15-9/h2-5H,1H3,(H,16,17)(H2,13,14,15,19).
What are the key properties of 2-[(5-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid?
2-[(5-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid has a molecular weight of 283.28 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 160638531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).