ethyl (Z)-3-amino-3-benzylsulfanyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enoate

C20H19N3O3S — CID 6299718

IUPACethyl (Z)-3-amino-3-benzylsulfanyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C(/N)SCc1ccccc1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C20H19N3O3S/c1-2-25-20(24)16(17(21)27-13-14-9-5-3-6-10-14)19-23-22-18(26-19)15-11-7-4-8-12-15/h3-12H,2,13,21H2,1H3/b17-16-
InChIKeyLQJDBGONODVKOL-MSUUIHNZSA-N
MW381.46 g/mol
LogP3.86
Rot. Bonds7

About ethyl (Z)-3-amino-3-benzylsulfanyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enoate

ethyl (Z)-3-amino-3-benzylsulfanyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enoate (PubChem CID 6299718) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is ethyl (Z)-3-amino-3-benzylsulfanyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-3-benzylsulfanyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enoate
PubChem CID6299718
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Nameethyl (Z)-3-amino-3-benzylsulfanyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C(/N)SCc1ccccc1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C20H19N3O3S/c1-2-25-20(24)16(17(21)27-13-14-9-5-3-6-10-14)19-23-22-18(26-19)15-11-7-4-8-12-15/h3-12H,2,13,21H2,1H3/b17-16-
InChIKeyLQJDBGONODVKOL-MSUUIHNZSA-N
XLogP3.86
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-2-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate
CID 98155625
ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 70211595
ethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685410
2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone
CID 2461697
1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-1-one
CID 148946555
ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate
CID 3791082
N-benzyl-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 22431714
ethyl 2-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 54008795
ethyl 2-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 4215757
ethyl 5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619393
N-ethyl-N,5-diphenyl-1,3,4-oxadiazole-2-carboxamide
CID 110390946
ethyl (E)-4-benzylsulfanyl-2-(2,2-dicyano-1-ethoxyethenyl)-4-oxobut-2-enoate
CID 177433644

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-amino-3-benzylsulfanyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-3-benzylsulfanyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enoate (CID 6299718) is ethyl (Z)-3-amino-3-benzylsulfanyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-3-benzylsulfanyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-3-benzylsulfanyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enoate is CCOC(=O)/C(=C(/N)SCc1ccccc1)c1nnc(-c2ccccc2)o1.
What is the InChIKey of ethyl (Z)-3-amino-3-benzylsulfanyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enoate?
The InChIKey is LQJDBGONODVKOL-MSUUIHNZSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-2-25-20(24)16(17(21)27-13-14-9-5-3-6-10-14)19-23-22-18(26-19)15-11-7-4-8-12-15/h3-12H,2,13,21H2,1H3/b17-16-.
What are the key properties of ethyl (Z)-3-amino-3-benzylsulfanyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enoate?
ethyl (Z)-3-amino-3-benzylsulfanyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enoate has a molecular weight of 381.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-3-benzylsulfanyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 6299718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).