ethyl 2-[2-[2-[[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C22H22F3N5O2S — CID 168624116

IUPACethyl 2-[2-[2-[[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(-c3cc(C(F)(F)F)cc(N(C)C)n3)cc2)n1
InChIInChI=1S/C22H22F3N5O2S/c1-4-32-20(31)11-17-13-33-21(27-17)29-26-12-14-5-7-15(8-6-14)18-9-16(22(23,24)25)10-19(28-18)30(2)3/h5-10,12-13H,4,11H2,1-3H3,(H,27,29)
InChIKeyZFVZRLNAOQQDOD-UHFFFAOYSA-N
MW477.51 g/mol
LogP4.84
Rot. Bonds8

About ethyl 2-[2-[2-[[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624116) has the molecular formula C22H22F3N5O2S and a molecular weight of 477.51 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168624116
Molecular FormulaC22H22F3N5O2S
Molecular Weight477.51 g/mol
Exact Mass477.14
IUPAC Nameethyl 2-[2-[2-[[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(-c3cc(C(F)(F)F)cc(N(C)C)n3)cc2)n1
InChIInChI=1S/C22H22F3N5O2S/c1-4-32-20(31)11-17-13-33-21(27-17)29-26-12-14-5-7-15(8-6-14)18-9-16(22(23,24)25)10-19(28-18)30(2)3/h5-10,12-13H,4,11H2,1-3H3,(H,27,29)
InChIKeyZFVZRLNAOQQDOD-UHFFFAOYSA-N
XLogP4.84
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.84
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-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622616
ethyl 2-[2-[2-[[4-(dimethylcarbamoyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623616
ethyl N-[(E)-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]-N-methylcarbamate
CID 91654845
ethyl 2-[2-[2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625204
ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
ethyl 2-[2-[2-[[4-(3-chlorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623409
ethyl 3-[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]propanoate
CID 168624513
ethyl 2-[2-[2-[(4-tert-butylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625203
ethyl 2-[2-[2-[[4-(4-fluorophenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622744
ethyl 2-[2-[2-[[4-(4-formyl-3-hydroxyphenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623332
ethyl 2-[2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624131
ethyl 2-[2-[2-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625340

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624116) is ethyl 2-[2-[2-[[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(-c3cc(C(F)(F)F)cc(N(C)C)n3)cc2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is ZFVZRLNAOQQDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2S/c1-4-32-20(31)11-17-13-33-21(27-17)29-26-12-14-5-7-15(8-6-14)18-9-16(22(23,24)25)10-19(28-18)30(2)3/h5-10,12-13H,4,11H2,1-3H3,(H,27,29).
What are the key properties of ethyl 2-[2-[2-[[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 477.51 g/mol, XLogP of 4.84, 8 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-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).