[2-methoxy-4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] methyl carbonate

C20H22N2O5S — CID 126116620

IUPAC[2-methoxy-4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(/C=N\NC(=O)[C@H](C)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C20H22N2O5S/c1-13-5-8-16(9-6-13)28-14(2)19(23)22-21-12-15-7-10-17(18(11-15)25-3)27-20(24)26-4/h5-12,14H,1-4H3,(H,22,23)/b21-12-/t14-/m0/s1
InChIKeyBFJXBYVJALWWIM-HKMXWPIPSA-N
MW402.47 g/mol
LogP3.78
Rot. Bonds7

About [2-methoxy-4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] methyl carbonate

[2-methoxy-4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] methyl carbonate (PubChem CID 126116620) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] methyl carbonate
PubChem CID126116620
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-methoxy-4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(/C=N\NC(=O)[C@H](C)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C20H22N2O5S/c1-13-5-8-16(9-6-13)28-14(2)19(23)22-21-12-15-7-10-17(18(11-15)25-3)27-20(24)26-4/h5-12,14H,1-4H3,(H,22,23)/b21-12-/t14-/m0/s1
InChIKeyBFJXBYVJALWWIM-HKMXWPIPSA-N
XLogP3.78
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.78
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

(2S)-N-[(Z)-(4-methylphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126122182
[4-[(Z)-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] acetate
CID 126124421
(2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126128248
[4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6078379
(2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126134346
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 94020254
(2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126154854
(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
CID 126123139
[2-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] methyl carbonate
CID 3373478
(2R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 137065289
tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126148037
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(2-bromo-4-methylphenoxy)propanamide
CID 19170550

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] methyl carbonate?
The IUPAC name of [2-methoxy-4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] methyl carbonate (CID 126116620) is [2-methoxy-4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] methyl carbonate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] methyl carbonate?
The canonical SMILES for [2-methoxy-4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] methyl carbonate is COC(=O)Oc1ccc(/C=N\NC(=O)[C@H](C)Sc2ccc(C)cc2)cc1OC.
What is the InChIKey of [2-methoxy-4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] methyl carbonate?
The InChIKey is BFJXBYVJALWWIM-HKMXWPIPSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-13-5-8-16(9-6-13)28-14(2)19(23)22-21-12-15-7-10-17(18(11-15)25-3)27-20(24)26-4/h5-12,14H,1-4H3,(H,22,23)/b21-12-/t14-/m0/s1.
What are the key properties of [2-methoxy-4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] methyl carbonate?
[2-methoxy-4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] methyl carbonate has a molecular weight of 402.47 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] methyl carbonate is sourced from PubChem (CID 126116620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).