(E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid

C15H13F3N4O3S — CID 142618533

IUPAC(E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)Sc1ccc(-c2ccc(OC(F)(F)F)cn2)cc1
InChIInChI=1S/C15H13F3N4O3S/c16-15(17,18)25-9-3-6-11(21-7-9)8-1-4-10(5-2-8)26-13(19)12(22-20)14(23)24/h1-7,22H,19-20H2,(H,23,24)/b13-12+
InChIKeyKKSNAHURAQDYSQ-OUKQBFOZSA-N
MW386.36 g/mol
LogP2.41
Rot. Bonds6

About (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid

(E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid (PubChem CID 142618533) has the molecular formula C15H13F3N4O3S and a molecular weight of 386.36 g/mol. Its IUPAC name is (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid
PubChem CID142618533
Molecular FormulaC15H13F3N4O3S
Molecular Weight386.36 g/mol
Exact Mass386.07
IUPAC Name(E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)Sc1ccc(-c2ccc(OC(F)(F)F)cn2)cc1
InChIInChI=1S/C15H13F3N4O3S/c16-15(17,18)25-9-3-6-11(21-7-9)8-1-4-10(5-2-8)26-13(19)12(22-20)14(23)24/h1-7,22H,19-20H2,(H,23,24)/b13-12+
InChIKeyKKSNAHURAQDYSQ-OUKQBFOZSA-N
XLogP2.41
TPSA123.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid?
The IUPAC name of (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid (CID 142618533) is (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid?
The canonical SMILES for (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid is NN/C(C(=O)O)=C(\N)Sc1ccc(-c2ccc(OC(F)(F)F)cn2)cc1.
What is the InChIKey of (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid?
The InChIKey is KKSNAHURAQDYSQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C15H13F3N4O3S/c16-15(17,18)25-9-3-6-11(21-7-9)8-1-4-10(5-2-8)26-13(19)12(22-20)14(23)24/h1-7,22H,19-20H2,(H,23,24)/b13-12+.
What are the key properties of (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid?
(E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid has a molecular weight of 386.36 g/mol, XLogP of 2.41, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid is sourced from PubChem (CID 142618533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).