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

C15H16ClN3O3S2 — CID 9233056

IUPACmethyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cn2nc(-c3ccc(Cl)cc3)oc2=S)CCS1
InChIInChI=1S/C15H16ClN3O3S2/c1-21-14(20)12-8-18(6-7-24-12)9-19-15(23)22-13(17-19)10-2-4-11(16)5-3-10/h2-5,12H,6-9H2,1H3/t12-/m0/s1
InChIKeyZCQYNXDFZGKGHB-LBPRGKRZSA-N
MW385.90 g/mol
LogP3.07
Rot. Bonds4

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

methyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate (PubChem CID 9233056) has the molecular formula C15H16ClN3O3S2 and a molecular weight of 385.90 g/mol. Its IUPAC name is methyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
PubChem CID9233056
Molecular FormulaC15H16ClN3O3S2
Molecular Weight385.90 g/mol
Exact Mass385.03
IUPAC Namemethyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cn2nc(-c3ccc(Cl)cc3)oc2=S)CCS1
InChIInChI=1S/C15H16ClN3O3S2/c1-21-14(20)12-8-18(6-7-24-12)9-19-15(23)22-13(17-19)10-2-4-11(16)5-3-10/h2-5,12H,6-9H2,1H3/t12-/m0/s1
InChIKeyZCQYNXDFZGKGHB-LBPRGKRZSA-N
XLogP3.07
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-4-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233849
methyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233624
2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 9282014
methyl (2S)-4-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate
CID 9233451
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 (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233271
N-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide
CID 55861590
methyl (2S)-4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate
CID 9233566
(4-chlorophenyl)-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 35415655
methyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
CID 9243716
5-(4-methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7480111

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate (CID 9233056) is methyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate is COC(=O)[C@@H]1CN(Cn2nc(-c3ccc(Cl)cc3)oc2=S)CCS1.
What is the InChIKey of methyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate?
The InChIKey is ZCQYNXDFZGKGHB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16ClN3O3S2/c1-21-14(20)12-8-18(6-7-24-12)9-19-15(23)22-13(17-19)10-2-4-11(16)5-3-10/h2-5,12H,6-9H2,1H3/t12-/m0/s1.
What are the key properties of methyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate?
methyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate has a molecular weight of 385.90 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9233056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).