[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate

C19H17BrN4O3S — CID 168627621

IUPAC[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate
SMILESCCOc1cc(C=NNc2nc(N)cs2)c(Br)cc1OC(=O)c1ccccc1
InChIInChI=1S/C19H17BrN4O3S/c1-2-26-15-8-13(10-22-24-19-23-17(21)11-28-19)14(20)9-16(15)27-18(25)12-6-4-3-5-7-12/h3-11H,2,21H2,1H3,(H,23,24)
InChIKeyFUVTXJQHLKYFHJ-UHFFFAOYSA-N
MW461.34 g/mol
LogP4.55
Rot. Bonds7

About [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate

[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate (PubChem CID 168627621) has the molecular formula C19H17BrN4O3S and a molecular weight of 461.34 g/mol. Its IUPAC name is [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate
PubChem CID168627621
Molecular FormulaC19H17BrN4O3S
Molecular Weight461.34 g/mol
Exact Mass460.02
IUPAC Name[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate
SMILESCCOc1cc(C=NNc2nc(N)cs2)c(Br)cc1OC(=O)c1ccccc1
InChIInChI=1S/C19H17BrN4O3S/c1-2-26-15-8-13(10-22-24-19-23-17(21)11-28-19)14(20)9-16(15)27-18(25)12-6-4-3-5-7-12/h3-11H,2,21H2,1H3,(H,23,24)
InChIKeyFUVTXJQHLKYFHJ-UHFFFAOYSA-N
XLogP4.55
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 54.55
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenoxy]acetate
CID 168627654
methyl 2-[5-bromo-2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168578302
ethyl 2-[5-bromo-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168618804
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 168627267
2-[5-bromo-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 168618818
[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate
CID 168578714
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
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromo-6-ethoxyphenol
CID 168626937
ethyl 2-[2-[2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624590
2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627558
ethyl 4-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate
CID 168628165

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate?
The IUPAC name of [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate (CID 168627621) is [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate.
What is the SMILES notation for [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate?
The canonical SMILES for [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate is CCOc1cc(C=NNc2nc(N)cs2)c(Br)cc1OC(=O)c1ccccc1.
What is the InChIKey of [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate?
The InChIKey is FUVTXJQHLKYFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3S/c1-2-26-15-8-13(10-22-24-19-23-17(21)11-28-19)14(20)9-16(15)27-18(25)12-6-4-3-5-7-12/h3-11H,2,21H2,1H3,(H,23,24).
What are the key properties of [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate?
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate has a molecular weight of 461.34 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-bromo-2-ethoxyphenyl] benzoate is sourced from PubChem (CID 168627621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).