ethyl (Z)-3-hydroxy-2-(2-sulfanylethyliminomethyl)-3-[2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate

C19H24F3N3O3S — CID 135490920

IUPACethyl (Z)-3-hydroxy-2-(2-sulfanylethyliminomethyl)-3-[2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/CCS)=C(\O)c1cc(F)c(N2CCN(C)CC2)c(F)c1F
InChIInChI=1S/C19H24F3N3O3S/c1-3-28-19(27)13(11-23-4-9-29)18(26)12-10-14(20)17(16(22)15(12)21)25-7-5-24(2)6-8-25/h10-11,26,29H,3-9H2,1-2H3/b18-13-,23-11+
InChIKeyBHVAHPGWNREFJQ-RCUKCGFVSA-N
MW431.48 g/mol
LogP2.69
Rot. Bonds7

About ethyl (Z)-3-hydroxy-2-(2-sulfanylethyliminomethyl)-3-[2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate

ethyl (Z)-3-hydroxy-2-(2-sulfanylethyliminomethyl)-3-[2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate (PubChem CID 135490920) has the molecular formula C19H24F3N3O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is ethyl (Z)-3-hydroxy-2-(2-sulfanylethyliminomethyl)-3-[2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-hydroxy-2-(2-sulfanylethyliminomethyl)-3-[2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate
PubChem CID135490920
Molecular FormulaC19H24F3N3O3S
Molecular Weight431.48 g/mol
Exact Mass431.15
IUPAC Nameethyl (Z)-3-hydroxy-2-(2-sulfanylethyliminomethyl)-3-[2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/CCS)=C(\O)c1cc(F)c(N2CCN(C)CC2)c(F)c1F
InChIInChI=1S/C19H24F3N3O3S/c1-3-28-19(27)13(11-23-4-9-29)18(26)12-10-14(20)17(16(22)15(12)21)25-7-5-24(2)6-8-25/h10-11,26,29H,3-9H2,1-2H3/b18-13-,23-11+
InChIKeyBHVAHPGWNREFJQ-RCUKCGFVSA-N
XLogP2.69
TPSA65.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120
ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135987226
ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 171370185
ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135542674
ethyl (Z)-3-(4-methylpiperazin-1-yl)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate
CID 15300720
ethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 149163238
ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 135406438
ethyl (Z)-3-(3-chloro-2,4,5-trifluorophenyl)-2-[[(1S,2S)-2-fluorocyclopropyl]iminomethyl]-3-hydroxyprop-2-enoate
CID 135485486
ethyl 3-(5-chloro-2,3,4-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 149163312
ethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate
CID 149163271
ethyl (E)-2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135491311
ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135737434

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-hydroxy-2-(2-sulfanylethyliminomethyl)-3-[2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-hydroxy-2-(2-sulfanylethyliminomethyl)-3-[2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate (CID 135490920) is ethyl (Z)-3-hydroxy-2-(2-sulfanylethyliminomethyl)-3-[2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-hydroxy-2-(2-sulfanylethyliminomethyl)-3-[2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-hydroxy-2-(2-sulfanylethyliminomethyl)-3-[2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate is CCOC(=O)C(/C=N/CCS)=C(\O)c1cc(F)c(N2CCN(C)CC2)c(F)c1F.
What is the InChIKey of ethyl (Z)-3-hydroxy-2-(2-sulfanylethyliminomethyl)-3-[2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate?
The InChIKey is BHVAHPGWNREFJQ-RCUKCGFVSA-N. The full InChI is InChI=1S/C19H24F3N3O3S/c1-3-28-19(27)13(11-23-4-9-29)18(26)12-10-14(20)17(16(22)15(12)21)25-7-5-24(2)6-8-25/h10-11,26,29H,3-9H2,1-2H3/b18-13-,23-11+.
What are the key properties of ethyl (Z)-3-hydroxy-2-(2-sulfanylethyliminomethyl)-3-[2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate?
ethyl (Z)-3-hydroxy-2-(2-sulfanylethyliminomethyl)-3-[2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate has a molecular weight of 431.48 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-hydroxy-2-(2-sulfanylethyliminomethyl)-3-[2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 135490920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).