ethyl 2-[2-chloro-4-fluoro-5-[(2E)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]phenyl]sulfanylpropanoate

C14H13ClF4N2O3S — CID 22898333

IUPACethyl 2-[2-chloro-4-fluoro-5-[(2E)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cc(N/N=C/C(=O)C(F)(F)F)c(F)cc1Cl
InChIInChI=1S/C14H13ClF4N2O3S/c1-3-24-13(23)7(2)25-11-5-10(9(16)4-8(11)15)21-20-6-12(22)14(17,18)19/h4-7,21H,3H2,1-2H3/b20-6+
InChIKeySZKUOPONDXQXHB-CGOBSMCZSA-N
MW400.78 g/mol
LogP4.05
Rot. Bonds7

About ethyl 2-[2-chloro-4-fluoro-5-[(2E)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]phenyl]sulfanylpropanoate

ethyl 2-[2-chloro-4-fluoro-5-[(2E)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]phenyl]sulfanylpropanoate (PubChem CID 22898333) has the molecular formula C14H13ClF4N2O3S and a molecular weight of 400.78 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-fluoro-5-[(2E)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-fluoro-5-[(2E)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]phenyl]sulfanylpropanoate
PubChem CID22898333
Molecular FormulaC14H13ClF4N2O3S
Molecular Weight400.78 g/mol
Exact Mass400.03
IUPAC Nameethyl 2-[2-chloro-4-fluoro-5-[(2E)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cc(N/N=C/C(=O)C(F)(F)F)c(F)cc1Cl
InChIInChI=1S/C14H13ClF4N2O3S/c1-3-24-13(23)7(2)25-11-5-10(9(16)4-8(11)15)21-20-6-12(22)14(17,18)19/h4-7,21H,3H2,1-2H3/b20-6+
InChIKeySZKUOPONDXQXHB-CGOBSMCZSA-N
XLogP4.05
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate
CID 139701622
ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 139689614
methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
CID 139701599
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577
propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate
CID 139701575
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689642
ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690222
butan-2-yl 2-[2-chloro-5-(2,2-dimethylpropanoylamino)-4-fluorophenyl]sulfanylpropanoate
CID 139701680
ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate
CID 139689608
ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689567
propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139690310
methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689584

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-fluoro-5-[(2E)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]phenyl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[2-chloro-4-fluoro-5-[(2E)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]phenyl]sulfanylpropanoate (CID 22898333) is ethyl 2-[2-chloro-4-fluoro-5-[(2E)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[2-chloro-4-fluoro-5-[(2E)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[2-chloro-4-fluoro-5-[(2E)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]phenyl]sulfanylpropanoate is CCOC(=O)C(C)Sc1cc(N/N=C/C(=O)C(F)(F)F)c(F)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-fluoro-5-[(2E)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]phenyl]sulfanylpropanoate?
The InChIKey is SZKUOPONDXQXHB-CGOBSMCZSA-N. The full InChI is InChI=1S/C14H13ClF4N2O3S/c1-3-24-13(23)7(2)25-11-5-10(9(16)4-8(11)15)21-20-6-12(22)14(17,18)19/h4-7,21H,3H2,1-2H3/b20-6+.
What are the key properties of ethyl 2-[2-chloro-4-fluoro-5-[(2E)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]phenyl]sulfanylpropanoate?
ethyl 2-[2-chloro-4-fluoro-5-[(2E)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]phenyl]sulfanylpropanoate has a molecular weight of 400.78 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-fluoro-5-[(2E)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 22898333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).