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

C18H21BrFN3O2S — CID 168623790

IUPACethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(C(C)(C)C)cc(Br)c2F)n1
InChIInChI=1S/C18H21BrFN3O2S/c1-5-25-15(24)8-13-10-26-17(22-13)23-21-9-11-6-12(18(2,3)4)7-14(19)16(11)20/h6-7,9-10H,5,8H2,1-4H3,(H,22,23)
InChIKeyYKUXWXUBPYQWTN-UHFFFAOYSA-N
MW442.35 g/mol
LogP4.89
Rot. Bonds6

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

ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623790) has the molecular formula C18H21BrFN3O2S and a molecular weight of 442.35 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168623790
Molecular FormulaC18H21BrFN3O2S
Molecular Weight442.35 g/mol
Exact Mass441.05
IUPAC Nameethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(C(C)(C)C)cc(Br)c2F)n1
InChIInChI=1S/C18H21BrFN3O2S/c1-5-25-15(24)8-13-10-26-17(22-13)23-21-9-11-6-12(18(2,3)4)7-14(19)16(11)20/h6-7,9-10H,5,8H2,1-4H3,(H,22,23)
InChIKeyYKUXWXUBPYQWTN-UHFFFAOYSA-N
XLogP4.89
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-bromo-5-tert-butyl-2-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-[(4-bromo-2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625480
ethyl 2-[2-[2-[[4-bromo-2-(bromomethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625384
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-[2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622616
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-bromo-4,6-difluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624133
ethyl 2-[2-[2-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622989
ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625041
ethyl 2-[2-[2-[(2,3-difluoro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622922
ethyl 2-[2-[2-[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622790

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623790) is ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cc(C(C)(C)C)cc(Br)c2F)n1.
What is the InChIKey of ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is YKUXWXUBPYQWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN3O2S/c1-5-25-15(24)8-13-10-26-17(22-13)23-21-9-11-6-12(18(2,3)4)7-14(19)16(11)20/h6-7,9-10H,5,8H2,1-4H3,(H,22,23).
What are the key properties of ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 442.35 g/mol, XLogP of 4.89, 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-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).