[4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate

C19H19BrN2O5S — CID 6876875

IUPAC[4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(/C=N/NC(=O)CSCc2ccccc2Br)cc1OC
InChIInChI=1S/C19H19BrN2O5S/c1-25-17-9-13(7-8-16(17)27-19(24)26-2)10-21-22-18(23)12-28-11-14-5-3-4-6-15(14)20/h3-10H,11-12H2,1-2H3,(H,22,23)/b21-10+
InChIKeyPPGGAPXEUXGXFM-UFFVCSGVSA-N
MW467.34 g/mol
LogP3.99
Rot. Bonds8

About [4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate

[4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate (PubChem CID 6876875) has the molecular formula C19H19BrN2O5S and a molecular weight of 467.34 g/mol. Its IUPAC name is [4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate.

Molecular Properties

Compound Name[4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
PubChem CID6876875
Molecular FormulaC19H19BrN2O5S
Molecular Weight467.34 g/mol
Exact Mass466.02
IUPAC Name[4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(/C=N/NC(=O)CSCc2ccccc2Br)cc1OC
InChIInChI=1S/C19H19BrN2O5S/c1-25-17-9-13(7-8-16(17)27-19(24)26-2)10-21-22-18(23)12-28-11-14-5-3-4-6-15(14)20/h3-10H,11-12H2,1-2H3,(H,22,23)/b21-10+
InChIKeyPPGGAPXEUXGXFM-UFFVCSGVSA-N
XLogP3.99
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1000267
2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1237915
2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 5441019
[2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate
CID 3819834
[4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 2274892
[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3948345
[[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 168533097
[2-methoxy-4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] acetate
CID 932190
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
[4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 3503807
[4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6129506
[4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6078379

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The IUPAC name of [4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate (CID 6876875) is [4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate.
What is the SMILES notation for [4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The canonical SMILES for [4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate is COC(=O)Oc1ccc(/C=N/NC(=O)CSCc2ccccc2Br)cc1OC.
What is the InChIKey of [4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The InChIKey is PPGGAPXEUXGXFM-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H19BrN2O5S/c1-25-17-9-13(7-8-16(17)27-19(24)26-2)10-21-22-18(23)12-28-11-14-5-3-4-6-15(14)20/h3-10H,11-12H2,1-2H3,(H,22,23)/b21-10+.
What are the key properties of [4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
[4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate has a molecular weight of 467.34 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate is sourced from PubChem (CID 6876875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).