tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate

C23H28N2O4S — CID 126148037

IUPACtert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCc1ccc(S[C@@H](C)C(=O)N/N=C\c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C23H28N2O4S/c1-16-6-12-20(13-7-16)30-17(2)22(27)25-24-14-18-8-10-19(11-9-18)28-15-21(26)29-23(3,4)5/h6-14,17H,15H2,1-5H3,(H,25,27)/b24-14-/t17-/m0/s1
InChIKeyWOIVMSZZDOZMFV-PDESAOGPSA-N
MW428.55 g/mol
LogP4.35
Rot. Bonds8

About tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate

tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126148037) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID126148037
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Nametert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCc1ccc(S[C@@H](C)C(=O)N/N=C\c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C23H28N2O4S/c1-16-6-12-20(13-7-16)30-17(2)22(27)25-24-14-18-8-10-19(11-9-18)28-15-21(26)29-23(3,4)5/h6-14,17H,15H2,1-5H3,(H,25,27)/b24-14-/t17-/m0/s1
InChIKeyWOIVMSZZDOZMFV-PDESAOGPSA-N
XLogP4.35
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2S)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126134346
(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
(2R)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126137049
(2R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126120673
(2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126128248
2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylhydrazinylidene]methyl]phenoxy]acetic acid
CID 2857284
tert-butyl 2-[4-[[[2-[(2-methylphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5131179
methyl 2-[4-[(E)-(2-methylpropanoylhydrazinylidene)methyl]phenoxy]acetate
CID 94833193
tert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3937671
2-(4-methylphenoxy)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 968437
tert-butyl 2-(4-formylphenoxy)acetate;tert-butyl 2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetate
CID 159406771

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 126148037) is tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate is Cc1ccc(S[C@@H](C)C(=O)N/N=C\c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is WOIVMSZZDOZMFV-PDESAOGPSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-16-6-12-20(13-7-16)30-17(2)22(27)25-24-14-18-8-10-19(11-9-18)28-15-21(26)29-23(3,4)5/h6-14,17H,15H2,1-5H3,(H,25,27)/b24-14-/t17-/m0/s1.
What are the key properties of tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate?
tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 428.55 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126148037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).