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

C14H13F2N3O3S — CID 168625494

IUPACethyl 2-[2-[2-[(2,3-difluoro-6-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2c(O)ccc(F)c2F)n1
InChIInChI=1S/C14H13F2N3O3S/c1-2-22-12(21)5-8-7-23-14(18-8)19-17-6-9-11(20)4-3-10(15)13(9)16/h3-4,6-7,20H,2,5H2,1H3,(H,18,19)
InChIKeyHULDLEUBORUHJM-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.68
Rot. Bonds6

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

ethyl 2-[2-[2-[(2,3-difluoro-6-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168625494) has the molecular formula C14H13F2N3O3S and a molecular weight of 341.34 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(2,3-difluoro-6-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(2,3-difluoro-6-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168625494
Molecular FormulaC14H13F2N3O3S
Molecular Weight341.34 g/mol
Exact Mass341.06
IUPAC Nameethyl 2-[2-[2-[(2,3-difluoro-6-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2c(O)ccc(F)c2F)n1
InChIInChI=1S/C14H13F2N3O3S/c1-2-22-12(21)5-8-7-23-14(18-8)19-17-6-9-11(20)4-3-10(15)13(9)16/h3-4,6-7,20H,2,5H2,1H3,(H,18,19)
InChIKeyHULDLEUBORUHJM-UHFFFAOYSA-N
XLogP2.68
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622705
ethyl 2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168600692
ethyl 2-[2-[2-[(2,3,4,5,6-pentamethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623365
ethyl 2-[2-[2-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623808
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-[(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-fluoro-6-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622726
ethyl 2-[2-[2-[(2-bromo-4,6-difluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624133
ethyl 2-[2-[2-[(5-chloro-2-fluoro-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622977
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(2,3-difluoro-6-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(2,3-difluoro-6-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168625494) is ethyl 2-[2-[2-[(2,3-difluoro-6-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(2,3-difluoro-6-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(2,3-difluoro-6-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2c(O)ccc(F)c2F)n1.
What is the InChIKey of ethyl 2-[2-[2-[(2,3-difluoro-6-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is HULDLEUBORUHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O3S/c1-2-22-12(21)5-8-7-23-14(18-8)19-17-6-9-11(20)4-3-10(15)13(9)16/h3-4,6-7,20H,2,5H2,1H3,(H,18,19).
What are the key properties of ethyl 2-[2-[2-[(2,3-difluoro-6-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(2,3-difluoro-6-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 341.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(2,3-difluoro-6-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168625494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).