2-[(4-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid

C11H10FN3O3S — CID 87541794

IUPAC2-[(4-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid
SMILESCC(NC(=S)Nc1noc2cccc(F)c12)C(=O)O
InChIInChI=1S/C11H10FN3O3S/c1-5(10(16)17)13-11(19)14-9-8-6(12)3-2-4-7(8)18-15-9/h2-5H,1H3,(H,16,17)(H2,13,14,15,19)
InChIKeyUZVZZFNOCWJZMB-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.73
Rot. Bonds3

About 2-[(4-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid

2-[(4-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid (PubChem CID 87541794) has the molecular formula C11H10FN3O3S and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[(4-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid
PubChem CID87541794
Molecular FormulaC11H10FN3O3S
Molecular Weight283.28 g/mol
Exact Mass283.04
IUPAC Name2-[(4-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid
SMILESCC(NC(=S)Nc1noc2cccc(F)c12)C(=O)O
InChIInChI=1S/C11H10FN3O3S/c1-5(10(16)17)13-11(19)14-9-8-6(12)3-2-4-7(8)18-15-9/h2-5H,1H3,(H,16,17)(H2,13,14,15,19)
InChIKeyUZVZZFNOCWJZMB-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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Related Compounds

2-[(5-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid
CID 160638531
(2R)-2-[(2,6-difluorophenyl)carbamoylamino]propanoic acid
CID 54991149
2-(1,2-benzoxazol-3-ylamino)propanoic acid
CID 69119449
2-[(4-chlorophenyl)carbamothioylamino]propanoic acid
CID 87649515
N-(1,2-benzoxazol-3-yl)-2,3-difluorobenzamide
CID 11988661
2-[(2-bromo-6-fluorophenyl)carbamoylamino]propanoic acid
CID 107601919
cyclohexane;[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid
CID 67409960
1-[4-(dimethylamino)-1,2-benzoxazol-3-yl]-3-(4-methylsulfanylphenyl)thiourea
CID 15982076
(2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid
CID 119238181
2-[3-(2-fluorophenyl)butanoylamino]propanoic acid
CID 119225742
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]propanoic acid
CID 30120740
(2R)-2-(1,2-oxazole-5-carbonylamino)propanoic acid
CID 28777798

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid?
The IUPAC name of 2-[(4-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid (CID 87541794) is 2-[(4-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid.
What is the SMILES notation for 2-[(4-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid?
The canonical SMILES for 2-[(4-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid is CC(NC(=S)Nc1noc2cccc(F)c12)C(=O)O.
What is the InChIKey of 2-[(4-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid?
The InChIKey is UZVZZFNOCWJZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3S/c1-5(10(16)17)13-11(19)14-9-8-6(12)3-2-4-7(8)18-15-9/h2-5H,1H3,(H,16,17)(H2,13,14,15,19).
What are the key properties of 2-[(4-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid?
2-[(4-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-[(4-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 87541794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).