(E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid

C16H16F5N3O2S2 — CID 153337055

IUPAC(E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid
SMILESNN/C(SCc1ccc(-c2ccc(S(F)(F)(F)(F)F)cc2)cc1)=C(\N)C(=O)O
InChIInChI=1S/C16H16F5N3O2S2/c17-28(18,19,20,21)13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-27-15(24-23)14(22)16(25)26/h1-8,24H,9,22-23H2,(H,25,26)/b15-14+
InChIKeyZSAMDLHPFCKCAR-CCEZHUSRSA-N
MW441.45 g/mol
LogP4.92
Rot. Bonds7

About (E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid

(E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid (PubChem CID 153337055) has the molecular formula C16H16F5N3O2S2 and a molecular weight of 441.45 g/mol. Its IUPAC name is (E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid
PubChem CID153337055
Molecular FormulaC16H16F5N3O2S2
Molecular Weight441.45 g/mol
Exact Mass441.06
IUPAC Name(E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid
SMILESNN/C(SCc1ccc(-c2ccc(S(F)(F)(F)(F)F)cc2)cc1)=C(\N)C(=O)O
InChIInChI=1S/C16H16F5N3O2S2/c17-28(18,19,20,21)13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-27-15(24-23)14(22)16(25)26/h1-8,24H,9,22-23H2,(H,25,26)/b15-14+
InChIKeyZSAMDLHPFCKCAR-CCEZHUSRSA-N
XLogP4.92
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 54.92
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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Related Compounds

(E)-2-amino-3-hydrazinyl-3-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid
CID 153336903
(E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]prop-2-enoic acid
CID 153336983
(E)-2-amino-3-[(2-fluorophenyl)methylsulfanyl]-3-hydrazinylprop-2-enoic acid
CID 153336914
S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
CID 101355031
(E)-2-amino-3-hydrazinyl-3-[[4-(4-methoxyphenyl)phenyl]methoxy]prop-2-enoic acid
CID 153336984
2-amino-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoic acid
CID 66523517
(E)-2-amino-3-(3-fluorophenyl)sulfanyl-3-hydrazinylprop-2-enoic acid
CID 139448975
[4-(4-fluorophenyl)phenyl]methyl carbamimidothioate
CID 137440601
(E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid
CID 153336943
S-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
CID 101355030
(4-phenylphenyl)methyl carbamate
CID 123751479
bicyclo[2.2.0]hexa-1,3,5-triene;oxalic acid
CID 174547158

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid (CID 153337055) is (E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid is NN/C(SCc1ccc(-c2ccc(S(F)(F)(F)(F)F)cc2)cc1)=C(\N)C(=O)O.
What is the InChIKey of (E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid?
The InChIKey is ZSAMDLHPFCKCAR-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H16F5N3O2S2/c17-28(18,19,20,21)13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-27-15(24-23)14(22)16(25)26/h1-8,24H,9,22-23H2,(H,25,26)/b15-14+.
What are the key properties of (E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid?
(E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid has a molecular weight of 441.45 g/mol, XLogP of 4.92, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methylsulfanyl]prop-2-enoic acid is sourced from PubChem (CID 153337055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).