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

C16H18FN3O3S — CID 168623044

IUPACethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(F)ccc2OCC)n1
InChIInChI=1S/C16H18FN3O3S/c1-3-22-14-6-5-12(17)7-11(14)9-18-20-16-19-13(10-24-16)8-15(21)23-4-2/h5-7,9-10H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyFXZHWWPCWUWTNP-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.23
Rot. Bonds8

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

ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623044) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168623044
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Nameethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(F)ccc2OCC)n1
InChIInChI=1S/C16H18FN3O3S/c1-3-22-14-6-5-12(17)7-11(14)9-18-20-16-19-13(10-24-16)8-15(21)23-4-2/h5-7,9-10H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyFXZHWWPCWUWTNP-UHFFFAOYSA-N
XLogP3.23
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624264
ethyl 2-[2-[2-[(4-ethoxy-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623802
ethyl 2-[2-[2-[(2,3-difluoro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622922
ethyl 2-[2-[2-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623329
ethyl 2-[2-[2-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624989
ethyl 2-[2-[2-[[4-ethoxy-3-(hydroxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624521
ethyl 2-[2-[2-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623327
ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624200
ethyl 2-[2-[2-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623643
ethyl 2-[2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624131
ethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622705
ethyl 2-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5348591

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623044) is ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cc(F)ccc2OCC)n1.
What is the InChIKey of ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is FXZHWWPCWUWTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-3-22-14-6-5-12(17)7-11(14)9-18-20-16-19-13(10-24-16)8-15(21)23-4-2/h5-7,9-10H,3-4,8H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 351.40 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).