(E)-2-amino-3-[(2-fluorophenyl)methylsulfanyl]-3-hydrazinylprop-2-enoic acid

C10H12FN3O2S — CID 153336914

IUPAC(E)-2-amino-3-[(2-fluorophenyl)methylsulfanyl]-3-hydrazinylprop-2-enoic acid
SMILESNN/C(SCc1ccccc1F)=C(\N)C(=O)O
InChIInChI=1S/C10H12FN3O2S/c11-7-4-2-1-3-6(7)5-17-9(14-13)8(12)10(15)16/h1-4,14H,5,12-13H2,(H,15,16)/b9-8+
InChIKeySUGCZWATLSUTEZ-CMDGGOBGSA-N
MW257.29 g/mol
LogP0.73
Rot. Bonds5

About (E)-2-amino-3-[(2-fluorophenyl)methylsulfanyl]-3-hydrazinylprop-2-enoic acid

(E)-2-amino-3-[(2-fluorophenyl)methylsulfanyl]-3-hydrazinylprop-2-enoic acid (PubChem CID 153336914) has the molecular formula C10H12FN3O2S and a molecular weight of 257.29 g/mol. Its IUPAC name is (E)-2-amino-3-[(2-fluorophenyl)methylsulfanyl]-3-hydrazinylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-[(2-fluorophenyl)methylsulfanyl]-3-hydrazinylprop-2-enoic acid
PubChem CID153336914
Molecular FormulaC10H12FN3O2S
Molecular Weight257.29 g/mol
Exact Mass257.06
IUPAC Name(E)-2-amino-3-[(2-fluorophenyl)methylsulfanyl]-3-hydrazinylprop-2-enoic acid
SMILESNN/C(SCc1ccccc1F)=C(\N)C(=O)O
InChIInChI=1S/C10H12FN3O2S/c11-7-4-2-1-3-6(7)5-17-9(14-13)8(12)10(15)16/h1-4,14H,5,12-13H2,(H,15,16)/b9-8+
InChIKeySUGCZWATLSUTEZ-CMDGGOBGSA-N
XLogP0.73
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[(2-fluorophenyl)methylsulfanyl]-3-hydrazinylprop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-[(2-fluorophenyl)methylsulfanyl]-3-hydrazinylprop-2-enoic acid (CID 153336914) is (E)-2-amino-3-[(2-fluorophenyl)methylsulfanyl]-3-hydrazinylprop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-[(2-fluorophenyl)methylsulfanyl]-3-hydrazinylprop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-[(2-fluorophenyl)methylsulfanyl]-3-hydrazinylprop-2-enoic acid is NN/C(SCc1ccccc1F)=C(\N)C(=O)O.
What is the InChIKey of (E)-2-amino-3-[(2-fluorophenyl)methylsulfanyl]-3-hydrazinylprop-2-enoic acid?
The InChIKey is SUGCZWATLSUTEZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H12FN3O2S/c11-7-4-2-1-3-6(7)5-17-9(14-13)8(12)10(15)16/h1-4,14H,5,12-13H2,(H,15,16)/b9-8+.
What are the key properties of (E)-2-amino-3-[(2-fluorophenyl)methylsulfanyl]-3-hydrazinylprop-2-enoic acid?
(E)-2-amino-3-[(2-fluorophenyl)methylsulfanyl]-3-hydrazinylprop-2-enoic acid has a molecular weight of 257.29 g/mol, XLogP of 0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-[(2-fluorophenyl)methylsulfanyl]-3-hydrazinylprop-2-enoic acid is sourced from PubChem (CID 153336914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).