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

C18H22BrN3O4S — CID 168624200

IUPACethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOCCOc1ccc(Br)cc1C=NNc1nc(CC(=O)OCC)cs1
InChIInChI=1S/C18H22BrN3O4S/c1-3-24-7-8-26-16-6-5-14(19)9-13(16)11-20-22-18-21-15(12-27-18)10-17(23)25-4-2/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,21,22)
InChIKeyHHMBUJDZBSCPMZ-UHFFFAOYSA-N
MW456.36 g/mol
LogP3.87
Rot. Bonds11

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

ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624200) has the molecular formula C18H22BrN3O4S and a molecular weight of 456.36 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168624200
Molecular FormulaC18H22BrN3O4S
Molecular Weight456.36 g/mol
Exact Mass455.05
IUPAC Nameethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOCCOc1ccc(Br)cc1C=NNc1nc(CC(=O)OCC)cs1
InChIInChI=1S/C18H22BrN3O4S/c1-3-24-7-8-26-16-6-5-14(19)9-13(16)11-20-22-18-21-15(12-27-18)10-17(23)25-4-2/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,21,22)
InChIKeyHHMBUJDZBSCPMZ-UHFFFAOYSA-N
XLogP3.87
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622989
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-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623044
ethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate
CID 168627432
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-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623901
2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenoxy]acetic acid
CID 168622919
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-[(5-chloro-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622889
ethyl 2-[2-[2-[[2,5-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622959
ethyl 2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168600692
ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625022

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624200) is ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOCCOc1ccc(Br)cc1C=NNc1nc(CC(=O)OCC)cs1.
What is the InChIKey of ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is HHMBUJDZBSCPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O4S/c1-3-24-7-8-26-16-6-5-14(19)9-13(16)11-20-22-18-21-15(12-27-18)10-17(23)25-4-2/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 456.36 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).