(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate

C16H17N3O3S2 — CID 8631807

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
SMILESO=C(CSC(=S)N1CCCC1)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C16H17N3O3S2/c20-14(11-24-16(23)19-8-4-5-9-19)21-10-13-17-18-15(22-13)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyWFLGJOZOCRFRQZ-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.89
Rot. Bonds5

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate (PubChem CID 8631807) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
PubChem CID8631807
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
SMILESO=C(CSC(=S)N1CCCC1)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C16H17N3O3S2/c20-14(11-24-16(23)19-8-4-5-9-19)21-10-13-17-18-15(22-13)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyWFLGJOZOCRFRQZ-UHFFFAOYSA-N
XLogP2.89
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-cyclopentylacetate
CID 78760189
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate
CID 78760954
phenyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 87047568
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788533
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2-oxo-1-pyridinyl)acetate
CID 8986952
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821532
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635071
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-phenylcyclopentane-1-carboxylate
CID 8610527
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(9-oxoacridin-10-yl)acetate
CID 16587380
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-phenylsulfanylpropanoate
CID 78546049
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2-methylphenoxy)acetate
CID 7767710
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735658

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate (CID 8631807) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate is O=C(CSC(=S)N1CCCC1)OCc1nnc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The InChIKey is WFLGJOZOCRFRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c20-14(11-24-16(23)19-8-4-5-9-19)21-10-13-17-18-15(22-13)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate has a molecular weight of 363.46 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate is sourced from PubChem (CID 8631807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).