[4-[(Z)-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] acetate

C19H20N2O3S — CID 126124421

IUPAC[4-[(Z)-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=N\NC(=O)[C@@H](C)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C19H20N2O3S/c1-13-4-10-18(11-5-13)25-14(2)19(23)21-20-12-16-6-8-17(9-7-16)24-15(3)22/h4-12,14H,1-3H3,(H,21,23)/b20-12-/t14-/m1/s1
InChIKeyNCYSOYPDVGPNGA-FAPYRAKZSA-N
MW356.45 g/mol
LogP3.55
Rot. Bonds6

About [4-[(Z)-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] acetate

[4-[(Z)-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] acetate (PubChem CID 126124421) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is [4-[(Z)-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] acetate
PubChem CID126124421
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name[4-[(Z)-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=N\NC(=O)[C@@H](C)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C19H20N2O3S/c1-13-4-10-18(11-5-13)25-14(2)19(23)21-20-12-16-6-8-17(9-7-16)24-15(3)22/h4-12,14H,1-3H3,(H,21,23)/b20-12-/t14-/m1/s1
InChIKeyNCYSOYPDVGPNGA-FAPYRAKZSA-N
XLogP3.55
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.55
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(Z)-(4-methylphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126122182
(2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126134346
(2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126128248
(2R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126120673
tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126148037
(2R)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126137049
[2-methoxy-4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] methyl carbonate
CID 126116620
(2R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 137065289
(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]propanamide
CID 126147149
(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 126127045
(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
CID 126123139
N-[(4-methoxyphenyl)methylideneamino]-2-(4-methylphenoxy)propanamide
CID 19165293

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [4-[(Z)-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] acetate (CID 126124421) is [4-[(Z)-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [4-[(Z)-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [4-[(Z)-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=N\NC(=O)[C@@H](C)Sc2ccc(C)cc2)cc1.
What is the InChIKey of [4-[(Z)-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is NCYSOYPDVGPNGA-FAPYRAKZSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13-4-10-18(11-5-13)25-14(2)19(23)21-20-12-16-6-8-17(9-7-16)24-15(3)22/h4-12,14H,1-3H3,(H,21,23)/b20-12-/t14-/m1/s1.
What are the key properties of [4-[(Z)-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] acetate?
[4-[(Z)-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 356.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 126124421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).