(2-chlorophenyl) 2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C18H14ClN3O4S — CID 20896275

IUPAC(2-chlorophenyl) 2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(CNC(=O)c2ccccc2)o1)Oc1ccccc1Cl
InChIInChI=1S/C18H14ClN3O4S/c19-13-8-4-5-9-14(13)25-16(23)11-27-18-22-21-15(26-18)10-20-17(24)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,24)
InChIKeyWDSRJMUUVPHXCN-UHFFFAOYSA-N
MW403.85 g/mol
LogP3.35
Rot. Bonds7

About (2-chlorophenyl) 2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

(2-chlorophenyl) 2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 20896275) has the molecular formula C18H14ClN3O4S and a molecular weight of 403.85 g/mol. Its IUPAC name is (2-chlorophenyl) 2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(2-chlorophenyl) 2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID20896275
Molecular FormulaC18H14ClN3O4S
Molecular Weight403.85 g/mol
Exact Mass403.04
IUPAC Name(2-chlorophenyl) 2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(CNC(=O)c2ccccc2)o1)Oc1ccccc1Cl
InChIInChI=1S/C18H14ClN3O4S/c19-13-8-4-5-9-14(13)25-16(23)11-27-18-22-21-15(26-18)10-20-17(24)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,24)
InChIKeyWDSRJMUUVPHXCN-UHFFFAOYSA-N
XLogP3.35
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 7205279
N-[[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502104
N-[[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205193
N-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502166
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 2482597
N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205201
N-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502147
N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502151
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110319667
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502143
N-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502167
N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502145

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of (2-chlorophenyl) 2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 20896275) is (2-chlorophenyl) 2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for (2-chlorophenyl) 2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for (2-chlorophenyl) 2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)Oc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl) 2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is WDSRJMUUVPHXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4S/c19-13-8-4-5-9-14(13)25-16(23)11-27-18-22-21-15(26-18)10-20-17(24)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,24).
What are the key properties of (2-chlorophenyl) 2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
(2-chlorophenyl) 2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 403.85 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 20896275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).