ethyl 2-[2-[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C16H13F4N3O4S — CID 168625335

IUPACethyl 2-[2-[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cccc3c2OC(F)(F)C(F)(F)O3)n1
InChIInChI=1S/C16H13F4N3O4S/c1-2-25-12(24)6-10-8-28-14(22-10)23-21-7-9-4-3-5-11-13(9)27-16(19,20)15(17,18)26-11/h3-5,7-8H,2,6H2,1H3,(H,22,23)
InChIKeyIONQJDWWRVSXBM-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.65
Rot. Bonds6

About ethyl 2-[2-[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168625335) has the molecular formula C16H13F4N3O4S and a molecular weight of 419.36 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168625335
Molecular FormulaC16H13F4N3O4S
Molecular Weight419.36 g/mol
Exact Mass419.06
IUPAC Nameethyl 2-[2-[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cccc3c2OC(F)(F)C(F)(F)O3)n1
InChIInChI=1S/C16H13F4N3O4S/c1-2-25-12(24)6-10-8-28-14(22-10)23-21-7-9-4-3-5-11-13(9)27-16(19,20)15(17,18)26-11/h3-5,7-8H,2,6H2,1H3,(H,22,23)
InChIKeyIONQJDWWRVSXBM-UHFFFAOYSA-N
XLogP3.65
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[2-(1H-benzimidazol-4-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622982
2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-fluorobenzoic acid
CID 168625408
ethyl 2-[2-[2-[(2-oxobenzimidazol-4-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624867
ethyl 2-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5348591
ethyl 2-[2-[2-[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622790
ethyl 2-[2-[2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622740
ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
ethyl 2-[2-[2-[[2-methoxy-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624137
ethyl 2-[2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623252
ethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622705
ethyl 2-[2-[2-[[4-(dimethylcarbamoyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623616
ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623819

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168625335) is ethyl 2-[2-[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cccc3c2OC(F)(F)C(F)(F)O3)n1.
What is the InChIKey of ethyl 2-[2-[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is IONQJDWWRVSXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3O4S/c1-2-25-12(24)6-10-8-28-14(22-10)23-21-7-9-4-3-5-11-13(9)27-16(19,20)15(17,18)26-11/h3-5,7-8H,2,6H2,1H3,(H,22,23).
What are the key properties of ethyl 2-[2-[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 419.36 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168625335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).