methyl 3-bromo-2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate

C16H16BrN3O4S — CID 168625418

IUPACmethyl 3-bromo-2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate
SMILESCCOC(=O)Cc1csc(NN=Cc2c(Br)cccc2C(=O)OC)n1
InChIInChI=1S/C16H16BrN3O4S/c1-3-24-14(21)7-10-9-25-16(19-10)20-18-8-12-11(15(22)23-2)5-4-6-13(12)17/h4-6,8-9H,3,7H2,1-2H3,(H,19,20)
InChIKeyYDTHQZULRXLFJU-UHFFFAOYSA-N
MW426.29 g/mol
LogP3.24
Rot. Bonds7

About methyl 3-bromo-2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate

methyl 3-bromo-2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate (PubChem CID 168625418) has the molecular formula C16H16BrN3O4S and a molecular weight of 426.29 g/mol. Its IUPAC name is methyl 3-bromo-2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate
PubChem CID168625418
Molecular FormulaC16H16BrN3O4S
Molecular Weight426.29 g/mol
Exact Mass425.00
IUPAC Namemethyl 3-bromo-2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate
SMILESCCOC(=O)Cc1csc(NN=Cc2c(Br)cccc2C(=O)OC)n1
InChIInChI=1S/C16H16BrN3O4S/c1-3-24-14(21)7-10-9-25-16(19-10)20-18-8-12-11(15(22)23-2)5-4-6-13(12)17/h4-6,8-9H,3,7H2,1-2H3,(H,19,20)
InChIKeyYDTHQZULRXLFJU-UHFFFAOYSA-N
XLogP3.24
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 53.24
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 3-bromo-2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate with MolForge

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Related Compounds

ethyl 2-[2-[2-[(2,3,4,5,6-pentamethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623365
ethyl 2-[2-[2-[(2,4,6-triethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624530
ethyl 2-[2-[2-[(2-bromo-4,6-difluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624133
ethyl 2-[2-[2-[[2-methoxy-6-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625348
ethyl 2-[2-[2-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622726
ethyl 2-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5348591
ethyl 2-[2-[2-[(2,5-dibromo-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625022
ethyl 2-[2-[2-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622989
ethyl 2-[2-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5350042
ethyl 2-[2-[2-[[2-(2-methoxyethoxy)naphthalen-1-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624747
ethyl 2-[2-[2-[(2,3-difluoro-6-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625494
ethyl 2-[2-[2-[(2-oxobenzimidazol-4-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624867

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 3-bromo-2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate (CID 168625418) is methyl 3-bromo-2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate is CCOC(=O)Cc1csc(NN=Cc2c(Br)cccc2C(=O)OC)n1.
What is the InChIKey of methyl 3-bromo-2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate?
The InChIKey is YDTHQZULRXLFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O4S/c1-3-24-14(21)7-10-9-25-16(19-10)20-18-8-12-11(15(22)23-2)5-4-6-13(12)17/h4-6,8-9H,3,7H2,1-2H3,(H,19,20).
What are the key properties of methyl 3-bromo-2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate?
methyl 3-bromo-2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate has a molecular weight of 426.29 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 168625418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).