methyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate

C16H19N3O3S2 — CID 9233624

IUPACmethyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(Cn2nc(-c3ccccc3C)oc2=S)CCS1
InChIInChI=1S/C16H19N3O3S2/c1-11-5-3-4-6-12(11)14-17-19(16(23)22-14)10-18-7-8-24-13(9-18)15(20)21-2/h3-6,13H,7-10H2,1-2H3/t13-/m1/s1
InChIKeyNFTLSPYFXPXYEC-CYBMUJFWSA-N
MW365.48 g/mol
LogP2.73
Rot. Bonds4

About methyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate

methyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate (PubChem CID 9233624) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is methyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
PubChem CID9233624
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Namemethyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(Cn2nc(-c3ccccc3C)oc2=S)CCS1
InChIInChI=1S/C16H19N3O3S2/c1-11-5-3-4-6-12(11)14-17-19(16(23)22-14)10-18-7-8-24-13(9-18)15(20)21-2/h3-6,13H,7-10H2,1-2H3/t13-/m1/s1
InChIKeyNFTLSPYFXPXYEC-CYBMUJFWSA-N
XLogP2.73
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate with MolForge

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Related Compounds

methyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233056
methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate
CID 9233221
methyl (2S)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate
CID 9233214
methyl (2S)-4-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate
CID 9233451
methyl (2S)-4-[[4-(4-butylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]thiomorpholine-2-carboxylate
CID 9233030
methyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233271
methyl (2S)-4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate
CID 9233566
methyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
CID 9243716
3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 56794786
methyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 11938253
methyl (2R)-4-[3-[(2-methylbenzoyl)amino]propanoyl]thiomorpholine-2-carboxylate
CID 9084221
methyl (2S)-4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate
CID 9233494

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate (CID 9233624) is methyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate is COC(=O)[C@H]1CN(Cn2nc(-c3ccccc3C)oc2=S)CCS1.
What is the InChIKey of methyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate?
The InChIKey is NFTLSPYFXPXYEC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-11-5-3-4-6-12(11)14-17-19(16(23)22-14)10-18-7-8-24-13(9-18)15(20)21-2/h3-6,13H,7-10H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate?
methyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate has a molecular weight of 365.48 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9233624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).