methyl 2-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl]sulfanylacetate

C16H15BrN2O2S — CID 169384058

IUPACmethyl 2-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cc(Br)ccc1C=NNc1ccccc1
InChIInChI=1S/C16H15BrN2O2S/c1-21-16(20)11-22-15-9-13(17)8-7-12(15)10-18-19-14-5-3-2-4-6-14/h2-10,19H,11H2,1H3
InChIKeyXDWYNUTVNUWMLY-UHFFFAOYSA-N
MW379.28 g/mol
LogP4.16
Rot. Bonds6

About methyl 2-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl]sulfanylacetate

methyl 2-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl]sulfanylacetate (PubChem CID 169384058) has the molecular formula C16H15BrN2O2S and a molecular weight of 379.28 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl]sulfanylacetate
PubChem CID169384058
Molecular FormulaC16H15BrN2O2S
Molecular Weight379.28 g/mol
Exact Mass378.00
IUPAC Namemethyl 2-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cc(Br)ccc1C=NNc1ccccc1
InChIInChI=1S/C16H15BrN2O2S/c1-21-16(20)11-22-15-9-13(17)8-7-12(15)10-18-19-14-5-3-2-4-6-14/h2-10,19H,11H2,1H3
InChIKeyXDWYNUTVNUWMLY-UHFFFAOYSA-N
XLogP4.16
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate
CID 169384060
N-[(E)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]aniline
CID 110504857
4-bromo-2-methoxy-5-[(phenylhydrazinylidene)methyl]phenol
CID 169381526
[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169383922
4-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 136867347
2-[3-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl]acetic acid
CID 169384024
N-[(4-bromo-3-fluoro-2-methoxyphenyl)methylideneamino]aniline
CID 169384109
[4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169382888
methyl 2-[2-bromo-6-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383445
3-methoxy-4-[(phenylhydrazinylidene)methyl]phenol
CID 169381641
2-[(Z)-(phenylhydrazinylidene)methyl]-5-propan-2-yloxyphenol
CID 137068734
4-[(2Z)-2-[(4-bromo-2-fluorophenyl)methylidene]hydrazinyl]benzoate
CID 9012798

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl]sulfanylacetate (CID 169384058) is methyl 2-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl]sulfanylacetate is COC(=O)CSc1cc(Br)ccc1C=NNc1ccccc1.
What is the InChIKey of methyl 2-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl]sulfanylacetate?
The InChIKey is XDWYNUTVNUWMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2S/c1-21-16(20)11-22-15-9-13(17)8-7-12(15)10-18-19-14-5-3-2-4-6-14/h2-10,19H,11H2,1H3.
What are the key properties of methyl 2-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl]sulfanylacetate?
methyl 2-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl]sulfanylacetate has a molecular weight of 379.28 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl]sulfanylacetate is sourced from PubChem (CID 169384058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).