(E)-3-amino-3-[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid

C16H13ClF3N3O3S — CID 142617914

IUPAC(E)-3-amino-3-[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)Sc1ccc(-c2ccc(OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C16H13ClF3N3O3S/c17-11-7-9(3-6-12(11)26-16(18,19)20)8-1-4-10(5-2-8)27-14(21)13(23-22)15(24)25/h1-7,23H,21-22H2,(H,24,25)/b14-13+
InChIKeyLNADNECVUJLFLE-BUHFOSPRSA-N
MW419.81 g/mol
LogP3.67
Rot. Bonds6

About (E)-3-amino-3-[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid

(E)-3-amino-3-[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid (PubChem CID 142617914) has the molecular formula C16H13ClF3N3O3S and a molecular weight of 419.81 g/mol. Its IUPAC name is (E)-3-amino-3-[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-3-[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid
PubChem CID142617914
Molecular FormulaC16H13ClF3N3O3S
Molecular Weight419.81 g/mol
Exact Mass419.03
IUPAC Name(E)-3-amino-3-[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)Sc1ccc(-c2ccc(OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C16H13ClF3N3O3S/c17-11-7-9(3-6-12(11)26-16(18,19)20)8-1-4-10(5-2-8)27-14(21)13(23-22)15(24)25/h1-7,23H,21-22H2,(H,24,25)/b14-13+
InChIKeyLNADNECVUJLFLE-BUHFOSPRSA-N
XLogP3.67
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.81
LogP ≤ 53.67
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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Related Compounds

(E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid
CID 142618533
4-[4-(bromomethyl)phenyl]-2-chloro-1-(trifluoromethoxy)benzene
CID 44627771
ethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate
CID 142618529
methyl (E)-3-amino-2-hydrazinyl-3-[4-(4-methoxyphenyl)phenyl]sulfanylprop-2-enoate
CID 142618006
2-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134626173
2-chloro-4-[4-(trifluoromethoxy)phenyl]benzamide
CID 134626175
methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171208232
(E)-3-amino-3-cyclohexylsulfanyl-2-hydrazinylprop-2-enoic acid;1-chloro-4-(trifluoromethoxy)benzene
CID 142618583
4-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid
CID 134142257
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 171367561
(E)-3-amino-2-hydrazinyl-3-[4-(trifluoromethoxy)phenoxy]prop-2-enoic acid
CID 142618625
2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid
CID 171849059

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-3-[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid?
The IUPAC name of (E)-3-amino-3-[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid (CID 142617914) is (E)-3-amino-3-[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-3-[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid?
The canonical SMILES for (E)-3-amino-3-[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid is NN/C(C(=O)O)=C(\N)Sc1ccc(-c2ccc(OC(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of (E)-3-amino-3-[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid?
The InChIKey is LNADNECVUJLFLE-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H13ClF3N3O3S/c17-11-7-9(3-6-12(11)26-16(18,19)20)8-1-4-10(5-2-8)27-14(21)13(23-22)15(24)25/h1-7,23H,21-22H2,(H,24,25)/b14-13+.
What are the key properties of (E)-3-amino-3-[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid?
(E)-3-amino-3-[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid has a molecular weight of 419.81 g/mol, XLogP of 3.67, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid is sourced from PubChem (CID 142617914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).