methyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate

C17H21N3O6S — CID 11938253

IUPACmethyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1Cn1nc(-c2ccc(OC)cc2OC)oc1=S
InChIInChI=1S/C17H21N3O6S/c1-23-11-4-5-12(14(7-11)24-2)15-18-20(17(27)26-15)9-19-8-10(21)6-13(19)16(22)25-3/h4-5,7,10,13,21H,6,8-9H2,1-3H3/t10-,13+/m1/s1
InChIKeyNIJKXJYDWCCSDS-MFKMUULPSA-N
MW395.44 g/mol
LogP1.46
Rot. Bonds6

About methyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 11938253) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is methyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID11938253
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Namemethyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1Cn1nc(-c2ccc(OC)cc2OC)oc1=S
InChIInChI=1S/C17H21N3O6S/c1-23-11-4-5-12(14(7-11)24-2)15-18-20(17(27)26-15)9-19-8-10(21)6-13(19)16(22)25-3/h4-5,7,10,13,21H,6,8-9H2,1-3H3/t10-,13+/m1/s1
InChIKeyNIJKXJYDWCCSDS-MFKMUULPSA-N
XLogP1.46
TPSA99.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4R)-4-hydroxy-1-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidine-2-carboxylate
CID 11938157
[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9244187
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9243459
methyl (2S,4S)-1-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 11938075
methyl (2S,4R)-4-hydroxy-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidine-2-carboxylate
CID 11938113
methyl (2S,4S)-1-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 11938235
methyl (2S)-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-2-carboxylate
CID 25279437
methyl (2S,4R)-1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 11938221
5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9243458
(2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9244663
methyl (2R)-4-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233849

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate (CID 11938253) is methyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1Cn1nc(-c2ccc(OC)cc2OC)oc1=S.
What is the InChIKey of methyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is NIJKXJYDWCCSDS-MFKMUULPSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-23-11-4-5-12(14(7-11)24-2)15-18-20(17(27)26-15)9-19-8-10(21)6-13(19)16(22)25-3/h4-5,7,10,13,21H,6,8-9H2,1-3H3/t10-,13+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 11938253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).