ethyl 2-[2-[2-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C17H15F6N3O4S — CID 168625340

IUPACethyl 2-[2-[2-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OC(F)(F)C(F)OC(F)(F)F)cc2)n1
InChIInChI=1S/C17H15F6N3O4S/c1-2-28-13(27)7-11-9-31-15(25-11)26-24-8-10-3-5-12(6-4-10)29-16(19,20)14(18)30-17(21,22)23/h3-6,8-9,14H,2,7H2,1H3,(H,25,26)
InChIKeyQECUOFVPMSPRAJ-UHFFFAOYSA-N
MW471.38 g/mol
LogP4.50
Rot. Bonds10

About ethyl 2-[2-[2-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168625340) has the molecular formula C17H15F6N3O4S and a molecular weight of 471.38 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168625340
Molecular FormulaC17H15F6N3O4S
Molecular Weight471.38 g/mol
Exact Mass471.07
IUPAC Nameethyl 2-[2-[2-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OC(F)(F)C(F)OC(F)(F)F)cc2)n1
InChIInChI=1S/C17H15F6N3O4S/c1-2-28-13(27)7-11-9-31-15(25-11)26-24-8-10-3-5-12(6-4-10)29-16(19,20)14(18)30-17(21,22)23/h3-6,8-9,14H,2,7H2,1H3,(H,25,26)
InChIKeyQECUOFVPMSPRAJ-UHFFFAOYSA-N
XLogP4.50
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 54.50
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'}

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Related Compounds

ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
ethyl 2-[2-[2-[[4-(4-fluorophenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622744
ethyl 3-[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]propanoate
CID 168624513
ethyl 2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622616
ethyl 2-[2-[2-[(4-dodecoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624158
ethyl 2-[2-[2-[(4-tert-butylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625203
ethyl 2-[2-[2-[[4-(methylsulfamoyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623953
ethyl 2-[2-[2-[[3,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622795
ethyl 2-[2-[2-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623246
ethyl 2-[2-[2-[[4-(dimethylcarbamoyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623616
ethyl 2-[2-[2-[[4-[(6-chloro-3-pyridinyl)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625250
ethyl 2-[2-[2-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624897

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168625340) is ethyl 2-[2-[2-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(OC(F)(F)C(F)OC(F)(F)F)cc2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is QECUOFVPMSPRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N3O4S/c1-2-28-13(27)7-11-9-31-15(25-11)26-24-8-10-3-5-12(6-4-10)29-16(19,20)14(18)30-17(21,22)23/h3-6,8-9,14H,2,7H2,1H3,(H,25,26).
What are the key properties of ethyl 2-[2-[2-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 471.38 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168625340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).