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

C14H12F3N3O2S — CID 168622705

IUPACethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C14H12F3N3O2S/c1-2-22-11(21)5-9-7-23-14(19-9)20-18-6-8-3-4-10(15)13(17)12(8)16/h3-4,6-7H,2,5H2,1H3,(H,19,20)
InChIKeyFRAOYIWCSPOYCI-UHFFFAOYSA-N
MW343.33 g/mol
LogP3.11
Rot. Bonds6

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

ethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168622705) has the molecular formula C14H12F3N3O2S and a molecular weight of 343.33 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168622705
Molecular FormulaC14H12F3N3O2S
Molecular Weight343.33 g/mol
Exact Mass343.06
IUPAC Nameethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C14H12F3N3O2S/c1-2-22-11(21)5-9-7-23-14(19-9)20-18-6-8-3-4-10(15)13(17)12(8)16/h3-4,6-7H,2,5H2,1H3,(H,19,20)
InChIKeyFRAOYIWCSPOYCI-UHFFFAOYSA-N
XLogP3.11
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-[(2,3-difluoro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622922
ethyl 2-[2-[2-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624989
ethyl 2-[2-[2-[(2,3-difluoro-6-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625494
ethyl 2-[2-[2-[(4-ethoxy-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623802
ethyl 2-[2-[2-[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622790
ethyl 2-[2-[2-[[4-bromo-2-(bromomethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625384
ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625022
ethyl 2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168600692
2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-fluorobenzoic acid
CID 168625408
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-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623044

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168622705) is ethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(F)c(F)c2F)n1.
What is the InChIKey of ethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is FRAOYIWCSPOYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2S/c1-2-22-11(21)5-9-7-23-14(19-9)20-18-6-8-3-4-10(15)13(17)12(8)16/h3-4,6-7H,2,5H2,1H3,(H,19,20).
What are the key properties of ethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 343.33 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168622705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).