ethyl 2-[2-[2-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C17H20F2N4O4S2 — CID 168623808

IUPACethyl 2-[2-[2-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C=NNc2nc(CC(=O)OCC)cs2)c1F
InChIInChI=1S/C17H20F2N4O4S2/c1-3-7-29(25,26)23-14-6-5-13(18)12(16(14)19)9-20-22-17-21-11(10-28-17)8-15(24)27-4-2/h5-6,9-10,23H,3-4,7-8H2,1-2H3,(H,21,22)
InChIKeyYNAKMNDFLCGMCQ-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.12
Rot. Bonds10

About ethyl 2-[2-[2-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623808) has the molecular formula C17H20F2N4O4S2 and a molecular weight of 446.50 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168623808
Molecular FormulaC17H20F2N4O4S2
Molecular Weight446.50 g/mol
Exact Mass446.09
IUPAC Nameethyl 2-[2-[2-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C=NNc2nc(CC(=O)OCC)cs2)c1F
InChIInChI=1S/C17H20F2N4O4S2/c1-3-7-29(25,26)23-14-6-5-13(18)12(16(14)19)9-20-22-17-21-11(10-28-17)8-15(24)27-4-2/h5-6,9-10,23H,3-4,7-8H2,1-2H3,(H,21,22)
InChIKeyYNAKMNDFLCGMCQ-UHFFFAOYSA-N
XLogP3.12
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[2-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 168626751
ethyl 2-[2-[2-[(2,3-difluoro-6-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625494
ethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622705
ethyl 2-[2-[2-[(6-chloro-2,4-difluoro-3-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625351
ethyl 2-[2-[2-[(2,3,4,5,6-pentamethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623365
ethyl 2-[2-[2-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622726
ethyl 2-[2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624131
ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622624
ethyl 2-[2-[2-[(2-bromo-4,6-difluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624133
ethyl 2-[2-[2-[(2,4,6-triethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624530
ethyl 2-[2-[2-[(2,3-difluoro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622922
ethyl 2-[2-[2-[(4-chloro-3-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622672

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623808) is ethyl 2-[2-[2-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCCS(=O)(=O)Nc1ccc(F)c(C=NNc2nc(CC(=O)OCC)cs2)c1F.
What is the InChIKey of ethyl 2-[2-[2-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is YNAKMNDFLCGMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O4S2/c1-3-7-29(25,26)23-14-6-5-13(18)12(16(14)19)9-20-22-17-21-11(10-28-17)8-15(24)27-4-2/h5-6,9-10,23H,3-4,7-8H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-[2-[2-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 446.50 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).