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

C18H19BrFN3O5S — CID 168625041

IUPACethyl 2-[2-[2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)COc1c(F)cc(Br)cc1C=NNc1nc(CC(=O)OCC)cs1
InChIInChI=1S/C18H19BrFN3O5S/c1-3-26-15(24)7-13-10-29-18(22-13)23-21-8-11-5-12(19)6-14(20)17(11)28-9-16(25)27-4-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,22,23)
InChIKeyLVRDUWUYOWZXRW-UHFFFAOYSA-N
MW488.34 g/mol
LogP3.54
Rot. Bonds10

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

ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168625041) has the molecular formula C18H19BrFN3O5S and a molecular weight of 488.34 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168625041
Molecular FormulaC18H19BrFN3O5S
Molecular Weight488.34 g/mol
Exact Mass487.02
IUPAC Nameethyl 2-[2-[2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)COc1c(F)cc(Br)cc1C=NNc1nc(CC(=O)OCC)cs1
InChIInChI=1S/C18H19BrFN3O5S/c1-3-26-15(24)7-13-10-29-18(22-13)23-21-8-11-5-12(19)6-14(20)17(11)28-9-16(25)27-4-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,22,23)
InChIKeyLVRDUWUYOWZXRW-UHFFFAOYSA-N
XLogP3.54
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625022
ethyl 2-[2-[2-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622989
ethyl 2-[2-[2-[(4-bromo-2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625480
ethyl 2-[2-[2-[(4-ethoxy-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623802
ethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622705
ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624200
ethyl 2-[2-[2-[(2-bromo-4,6-difluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624133
ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623044
ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623790
ethyl 2-[2-[2-[(5-chloro-2-fluoro-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622977
ethyl 2-[2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624131
ethyl 2-[2-[2-[[4-bromo-2-(bromomethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625384

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168625041) is ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)COc1c(F)cc(Br)cc1C=NNc1nc(CC(=O)OCC)cs1.
What is the InChIKey of ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is LVRDUWUYOWZXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN3O5S/c1-3-26-15(24)7-13-10-29-18(22-13)23-21-8-11-5-12(19)6-14(20)17(11)28-9-16(25)27-4-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,22,23).
What are the key properties of ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 488.34 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168625041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).