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

C20H18BrN3O4S — CID 168578325

IUPACmethyl 2-[5-bromo-2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(Br)c(C=NNc2nc(-c3ccccc3)cs2)cc1OC
InChIInChI=1S/C20H18BrN3O4S/c1-26-17-8-14(15(21)9-18(17)28-11-19(25)27-2)10-22-24-20-23-16(12-29-20)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,23,24)
InChIKeyXNBKDTOXBZKFSL-UHFFFAOYSA-N
MW476.35 g/mol
LogP4.58
Rot. Bonds8

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

methyl 2-[5-bromo-2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 168578325) has the molecular formula C20H18BrN3O4S and a molecular weight of 476.35 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID168578325
Molecular FormulaC20H18BrN3O4S
Molecular Weight476.35 g/mol
Exact Mass475.02
IUPAC Namemethyl 2-[5-bromo-2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(Br)c(C=NNc2nc(-c3ccccc3)cs2)cc1OC
InChIInChI=1S/C20H18BrN3O4S/c1-26-17-8-14(15(21)9-18(17)28-11-19(25)27-2)10-22-24-20-23-16(12-29-20)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,23,24)
InChIKeyXNBKDTOXBZKFSL-UHFFFAOYSA-N
XLogP4.58
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 54.58
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-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168578302
4-bromo-2-methoxy-5-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 78699323
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579044
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-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168578462
N-[(5-chloro-2-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578410
3-bromo-2-chloro-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168579022
4-bromo-2,3-dimethoxy-6-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168577493
ethyl 2-[5-bromo-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168618804
N-[(Z)-(2-bromophenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 110531376

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[5-bromo-2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate (CID 168578325) is methyl 2-[5-bromo-2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[5-bromo-2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[5-bromo-2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1cc(Br)c(C=NNc2nc(-c3ccccc3)cs2)cc1OC.
What is the InChIKey of methyl 2-[5-bromo-2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is XNBKDTOXBZKFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4S/c1-26-17-8-14(15(21)9-18(17)28-11-19(25)27-2)10-22-24-20-23-16(12-29-20)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,23,24).
What are the key properties of methyl 2-[5-bromo-2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[5-bromo-2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 476.35 g/mol, XLogP of 4.58, 8 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-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 168578325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).