methyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate

C21H20BrN3O4S — CID 168578302

IUPACmethyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(C=NNc2nc(-c3ccccc3)cs2)c(Br)cc1OCC(=O)OC
InChIInChI=1S/C21H20BrN3O4S/c1-3-28-18-9-15(16(22)10-19(18)29-12-20(26)27-2)11-23-25-21-24-17(13-30-21)14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3,(H,24,25)
InChIKeyPVKIXJGBQQBVGT-UHFFFAOYSA-N
MW490.38 g/mol
LogP4.97
Rot. Bonds9

About methyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 168578302) has the molecular formula C21H20BrN3O4S and a molecular weight of 490.38 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID168578302
Molecular FormulaC21H20BrN3O4S
Molecular Weight490.38 g/mol
Exact Mass489.04
IUPAC Namemethyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(C=NNc2nc(-c3ccccc3)cs2)c(Br)cc1OCC(=O)OC
InChIInChI=1S/C21H20BrN3O4S/c1-3-28-18-9-15(16(22)10-19(18)29-12-20(26)27-2)11-23-25-21-24-17(13-30-21)14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3,(H,24,25)
InChIKeyPVKIXJGBQQBVGT-UHFFFAOYSA-N
XLogP4.97
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[5-bromo-2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168578325
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578424
5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168577337
methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate
CID 168627654
ethyl 2-[5-bromo-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168618804
4-bromo-2-methoxy-5-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 78699323
propan-2-yl 2-[5-bromo-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168618942
N-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 94841954
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate
CID 168627621
2-[5-bromo-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 168618818
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579044
ethyl 2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168578462

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate (CID 168578302) is methyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate is CCOc1cc(C=NNc2nc(-c3ccccc3)cs2)c(Br)cc1OCC(=O)OC.
What is the InChIKey of methyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is PVKIXJGBQQBVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4S/c1-3-28-18-9-15(16(22)10-19(18)29-12-20(26)27-2)11-23-25-21-24-17(13-30-21)14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 490.38 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 168578302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).