(E)-2-amino-3-hydrazinyl-3-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid

C17H16F3N3O2S2 — CID 153336903

IUPAC(E)-2-amino-3-hydrazinyl-3-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid
SMILESNN/C(SCc1ccc(-c2ccc(SC(F)(F)F)cc2)cc1)=C(\N)C(=O)O
InChIInChI=1S/C17H16F3N3O2S2/c18-17(19,20)27-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-26-15(23-22)14(21)16(24)25/h1-8,23H,9,21-22H2,(H,24,25)/b15-14+
InChIKeyBCROYCZYFVSTIR-CCEZHUSRSA-N
MW415.46 g/mol
LogP3.87
Rot. Bonds7

About (E)-2-amino-3-hydrazinyl-3-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid

(E)-2-amino-3-hydrazinyl-3-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid (PubChem CID 153336903) has the molecular formula C17H16F3N3O2S2 and a molecular weight of 415.46 g/mol. Its IUPAC name is (E)-2-amino-3-hydrazinyl-3-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-hydrazinyl-3-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid
PubChem CID153336903
Molecular FormulaC17H16F3N3O2S2
Molecular Weight415.46 g/mol
Exact Mass415.06
IUPAC Name(E)-2-amino-3-hydrazinyl-3-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid
SMILESNN/C(SCc1ccc(-c2ccc(SC(F)(F)F)cc2)cc1)=C(\N)C(=O)O
InChIInChI=1S/C17H16F3N3O2S2/c18-17(19,20)27-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-26-15(23-22)14(21)16(24)25/h1-8,23H,9,21-22H2,(H,24,25)/b15-14+
InChIKeyBCROYCZYFVSTIR-CCEZHUSRSA-N
XLogP3.87
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-hydrazinyl-3-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-hydrazinyl-3-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid (CID 153336903) is (E)-2-amino-3-hydrazinyl-3-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-hydrazinyl-3-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-hydrazinyl-3-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid is NN/C(SCc1ccc(-c2ccc(SC(F)(F)F)cc2)cc1)=C(\N)C(=O)O.
What is the InChIKey of (E)-2-amino-3-hydrazinyl-3-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid?
The InChIKey is BCROYCZYFVSTIR-CCEZHUSRSA-N. The full InChI is InChI=1S/C17H16F3N3O2S2/c18-17(19,20)27-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-26-15(23-22)14(21)16(24)25/h1-8,23H,9,21-22H2,(H,24,25)/b15-14+.
What are the key properties of (E)-2-amino-3-hydrazinyl-3-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid?
(E)-2-amino-3-hydrazinyl-3-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid has a molecular weight of 415.46 g/mol, XLogP of 3.87, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-hydrazinyl-3-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid is sourced from PubChem (CID 153336903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).