methyl (2S)-4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholin-4-ium-2-carboxylate

C17H22N3O5S2+ — CID 9233149

IUPACmethyl (2S)-4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholin-4-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[NH+](Cn2nc(COc3ccc(OC)cc3)oc2=S)CCS1
InChIInChI=1S/C17H21N3O5S2/c1-22-12-3-5-13(6-4-12)24-10-15-18-20(17(26)25-15)11-19-7-8-27-14(9-19)16(21)23-2/h3-6,14H,7-11H2,1-2H3/p+1/t14-/m0/s1
InChIKeyRQAGSDGYMDQXEK-AWEZNQCLSA-O
MW412.51 g/mol
LogP0.92
Rot. Bonds7

About methyl (2S)-4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholin-4-ium-2-carboxylate

methyl (2S)-4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholin-4-ium-2-carboxylate (PubChem CID 9233149) has the molecular formula C17H22N3O5S2+ and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl (2S)-4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholin-4-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholin-4-ium-2-carboxylate
PubChem CID9233149
Molecular FormulaC17H22N3O5S2+
Molecular Weight412.51 g/mol
Exact Mass412.10
IUPAC Namemethyl (2S)-4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholin-4-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[NH+](Cn2nc(COc3ccc(OC)cc3)oc2=S)CCS1
InChIInChI=1S/C17H21N3O5S2/c1-22-12-3-5-13(6-4-12)24-10-15-18-20(17(26)25-15)11-19-7-8-27-14(9-19)16(21)23-2/h3-6,14H,7-11H2,1-2H3/p+1/t14-/m0/s1
InChIKeyRQAGSDGYMDQXEK-AWEZNQCLSA-O
XLogP0.92
TPSA80.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233271
methyl (2R)-4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233637
methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233220
methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233183
cyclopropyl-[4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
CID 18271261
(5-chlorothiophen-2-yl)methyl-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9171935
N-(3-bromo-4-chlorophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126176088
N-(4-iodophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126164686
2-[(4-methoxyphenoxy)methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42526219
2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 126164211
3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 7480196
methyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233056

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholin-4-ium-2-carboxylate?
The IUPAC name of methyl (2S)-4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholin-4-ium-2-carboxylate (CID 9233149) is methyl (2S)-4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholin-4-ium-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholin-4-ium-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholin-4-ium-2-carboxylate is COC(=O)[C@@H]1C[NH+](Cn2nc(COc3ccc(OC)cc3)oc2=S)CCS1.
What is the InChIKey of methyl (2S)-4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholin-4-ium-2-carboxylate?
The InChIKey is RQAGSDGYMDQXEK-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H21N3O5S2/c1-22-12-3-5-13(6-4-12)24-10-15-18-20(17(26)25-15)11-19-7-8-27-14(9-19)16(21)23-2/h3-6,14H,7-11H2,1-2H3/p+1/t14-/m0/s1.
What are the key properties of methyl (2S)-4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholin-4-ium-2-carboxylate?
methyl (2S)-4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholin-4-ium-2-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholin-4-ium-2-carboxylate is sourced from PubChem (CID 9233149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).