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

C16H18BrN3O2S — CID 168622989

IUPACethyl 2-[2-[2-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(Br)ccc2CC)n1
InChIInChI=1S/C16H18BrN3O2S/c1-3-11-5-6-13(17)7-12(11)9-18-20-16-19-14(10-23-16)8-15(21)22-4-2/h5-7,9-10H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyLXDNXBNMTRBJJH-UHFFFAOYSA-N
MW396.31 g/mol
LogP4.02
Rot. Bonds7

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

ethyl 2-[2-[2-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168622989) has the molecular formula C16H18BrN3O2S and a molecular weight of 396.31 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168622989
Molecular FormulaC16H18BrN3O2S
Molecular Weight396.31 g/mol
Exact Mass395.03
IUPAC Nameethyl 2-[2-[2-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(Br)ccc2CC)n1
InChIInChI=1S/C16H18BrN3O2S/c1-3-11-5-6-13(17)7-12(11)9-18-20-16-19-14(10-23-16)8-15(21)22-4-2/h5-7,9-10H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyLXDNXBNMTRBJJH-UHFFFAOYSA-N
XLogP4.02
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 54.02
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'}

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Related Compounds

ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624200
ethyl 2-[2-[2-[(5-bromo-2-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625205
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-[(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
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-bromo-5-chloro-3-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625372
ethyl 2-[2-[2-[(2,4,6-triethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624530
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-bromo-2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625480
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-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168622989) is ethyl 2-[2-[2-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cc(Br)ccc2CC)n1.
What is the InChIKey of ethyl 2-[2-[2-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is LXDNXBNMTRBJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2S/c1-3-11-5-6-13(17)7-12(11)9-18-20-16-19-14(10-23-16)8-15(21)22-4-2/h5-7,9-10H,3-4,8H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-[2-[2-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 396.31 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168622989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).