methyl 2-(methylsulfanylmethylideneamino)-2-(4-phenylmethoxyphenyl)acetate

C18H19NO3S — CID 15012359

IUPACmethyl 2-(methylsulfanylmethylideneamino)-2-(4-phenylmethoxyphenyl)acetate
SMILESCOC(=O)C(/N=C/SC)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H19NO3S/c1-21-18(20)17(19-13-23-2)15-8-10-16(11-9-15)22-12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3/b19-13+
InChIKeyFNGPTOLTNNWYEC-CPNJWEJPSA-N
MW329.42 g/mol
LogP3.87
Rot. Bonds7

About methyl 2-(methylsulfanylmethylideneamino)-2-(4-phenylmethoxyphenyl)acetate

methyl 2-(methylsulfanylmethylideneamino)-2-(4-phenylmethoxyphenyl)acetate (PubChem CID 15012359) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is methyl 2-(methylsulfanylmethylideneamino)-2-(4-phenylmethoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(methylsulfanylmethylideneamino)-2-(4-phenylmethoxyphenyl)acetate
PubChem CID15012359
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Namemethyl 2-(methylsulfanylmethylideneamino)-2-(4-phenylmethoxyphenyl)acetate
SMILESCOC(=O)C(/N=C/SC)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H19NO3S/c1-21-18(20)17(19-13-23-2)15-8-10-16(11-9-15)22-12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3/b19-13+
InChIKeyFNGPTOLTNNWYEC-CPNJWEJPSA-N
XLogP3.87
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate
CID 86314561
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
methyl 3-hydroxy-2-methoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 18443703
methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate
CID 10041390
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171243427
methyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate
CID 67666709
methyl 4-oxo-3-(4-phenylmethoxyphenyl)butanoate
CID 118619469
3-hydroxy-3-(4-phenylmethoxyphenyl)propanamide
CID 110024303
methyl (2R,3R)-2-benzamido-3-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 135065937

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylsulfanylmethylideneamino)-2-(4-phenylmethoxyphenyl)acetate?
The IUPAC name of methyl 2-(methylsulfanylmethylideneamino)-2-(4-phenylmethoxyphenyl)acetate (CID 15012359) is methyl 2-(methylsulfanylmethylideneamino)-2-(4-phenylmethoxyphenyl)acetate.
What is the SMILES notation for methyl 2-(methylsulfanylmethylideneamino)-2-(4-phenylmethoxyphenyl)acetate?
The canonical SMILES for methyl 2-(methylsulfanylmethylideneamino)-2-(4-phenylmethoxyphenyl)acetate is COC(=O)C(/N=C/SC)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl 2-(methylsulfanylmethylideneamino)-2-(4-phenylmethoxyphenyl)acetate?
The InChIKey is FNGPTOLTNNWYEC-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-21-18(20)17(19-13-23-2)15-8-10-16(11-9-15)22-12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3/b19-13+.
What are the key properties of methyl 2-(methylsulfanylmethylideneamino)-2-(4-phenylmethoxyphenyl)acetate?
methyl 2-(methylsulfanylmethylideneamino)-2-(4-phenylmethoxyphenyl)acetate has a molecular weight of 329.42 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylsulfanylmethylideneamino)-2-(4-phenylmethoxyphenyl)acetate is sourced from PubChem (CID 15012359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).