(4S)-4-benzyl-3-[(E)-2-methylpent-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-naphthalen-2-ylprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-(3-phenylsulfanylprop-2-enoyl)-1,3-oxazolidin-2-one;(4R,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C86H85N5O15S — CID 157452637

IUPAC(4S)-4-benzyl-3-[(E)-2-methylpent-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-naphthalen-2-ylprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-(3-phenylsulfanylprop-2-enoyl)-1,3-oxazolidin-2-one;(4R,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC/C=C/C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@@H]1C.C/C=C/C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H]1C.CC/C=C(\C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.O=C(/C=C/c1ccc2ccccc2c1)N1C(=O)OC[C@@H]1Cc1ccccc1.O=C(C=CSc1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H19NO3.C19H17NO3S.C16H19NO3.2C14H15NO3/c25-22(13-11-18-10-12-19-8-4-5-9-20(19)14-18)24-21(16-27-23(24)26)15-17-6-2-1-3-7-17;21-18(11-12-24-17-9-5-2-6-10-17)20-16(14-23-19(20)22)13-15-7-3-1-4-8-15;1-3-7-12(2)15(18)17-14(11-20-16(17)19)10-13-8-5-4-6-9-13;2*1-3-7-12(16)15-10(2)13(18-14(15)17)11-8-5-4-6-9-11/h1-14,21H,15-16H2;1-12,16H,13-14H2;4-9,14H,3,10-11H2,1-2H3;2*3-10,13H,1-2H3/b13-11+;;12-7+;2*7-3+/t21-;16-;14-;2*10-,13+/m00010/s1
InChIKeyBSZBCPUUIQVEMY-HEULQZLGSA-N
MW1460.71 g/mol
LogP16.60
Rot. Bonds17

About (4S)-4-benzyl-3-[(E)-2-methylpent-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-naphthalen-2-ylprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-(3-phenylsulfanylprop-2-enoyl)-1,3-oxazolidin-2-one;(4R,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E)-2-methylpent-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-naphthalen-2-ylprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-(3-phenylsulfanylprop-2-enoyl)-1,3-oxazolidin-2-one;(4R,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 157452637) has the molecular formula C86H85N5O15S and a molecular weight of 1460.71 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E)-2-methylpent-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-naphthalen-2-ylprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-(3-phenylsulfanylprop-2-enoyl)-1,3-oxazolidin-2-one;(4R,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E)-2-methylpent-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-naphthalen-2-ylprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-(3-phenylsulfanylprop-2-enoyl)-1,3-oxazolidin-2-one;(4R,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID157452637
Molecular FormulaC86H85N5O15S
Molecular Weight1460.71 g/mol
Exact Mass1459.58
IUPAC Name(4S)-4-benzyl-3-[(E)-2-methylpent-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-naphthalen-2-ylprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-(3-phenylsulfanylprop-2-enoyl)-1,3-oxazolidin-2-one;(4R,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC/C=C/C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@@H]1C.C/C=C/C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H]1C.CC/C=C(\C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.O=C(/C=C/c1ccc2ccccc2c1)N1C(=O)OC[C@@H]1Cc1ccccc1.O=C(C=CSc1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H19NO3.C19H17NO3S.C16H19NO3.2C14H15NO3/c25-22(13-11-18-10-12-19-8-4-5-9-20(19)14-18)24-21(16-27-23(24)26)15-17-6-2-1-3-7-17;21-18(11-12-24-17-9-5-2-6-10-17)20-16(14-23-19(20)22)13-15-7-3-1-4-8-15;1-3-7-12(2)15(18)17-14(11-20-16(17)19)10-13-8-5-4-6-9-13;2*1-3-7-12(16)15-10(2)13(18-14(15)17)11-8-5-4-6-9-11/h1-14,21H,15-16H2;1-12,16H,13-14H2;4-9,14H,3,10-11H2,1-2H3;2*3-10,13H,1-2H3/b13-11+;;12-7+;2*7-3+/t21-;16-;14-;2*10-,13+/m00010/s1
InChIKeyBSZBCPUUIQVEMY-HEULQZLGSA-N
XLogP16.60
TPSA233.05 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001460.71
LogP ≤ 516.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S)-4-benzyl-3-[(E)-2-methylpent-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-naphthalen-2-ylprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-(3-phenylsulfanylprop-2-enoyl)-1,3-oxazolidin-2-one;(4R,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E)-2-methylpent-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-naphthalen-2-ylprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-(3-phenylsulfanylprop-2-enoyl)-1,3-oxazolidin-2-one;(4R,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E)-2-methylpent-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-naphthalen-2-ylprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-(3-phenylsulfanylprop-2-enoyl)-1,3-oxazolidin-2-one;(4R,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 157452637) is (4S)-4-benzyl-3-[(E)-2-methylpent-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-naphthalen-2-ylprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-(3-phenylsulfanylprop-2-enoyl)-1,3-oxazolidin-2-one;(4R,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E)-2-methylpent-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-naphthalen-2-ylprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-(3-phenylsulfanylprop-2-enoyl)-1,3-oxazolidin-2-one;(4R,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E)-2-methylpent-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-naphthalen-2-ylprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-(3-phenylsulfanylprop-2-enoyl)-1,3-oxazolidin-2-one;(4R,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C/C=C/C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@@H]1C.C/C=C/C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H]1C.CC/C=C(\C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.O=C(/C=C/c1ccc2ccccc2c1)N1C(=O)OC[C@@H]1Cc1ccccc1.O=C(C=CSc1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(E)-2-methylpent-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-naphthalen-2-ylprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-(3-phenylsulfanylprop-2-enoyl)-1,3-oxazolidin-2-one;(4R,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is BSZBCPUUIQVEMY-HEULQZLGSA-N. The full InChI is InChI=1S/C23H19NO3.C19H17NO3S.C16H19NO3.2C14H15NO3/c25-22(13-11-18-10-12-19-8-4-5-9-20(19)14-18)24-21(16-27-23(24)26)15-17-6-2-1-3-7-17;21-18(11-12-24-17-9-5-2-6-10-17)20-16(14-23-19(20)22)13-15-7-3-1-4-8-15;1-3-7-12(2)15(18)17-14(11-20-16(17)19)10-13-8-5-4-6-9-13;2*1-3-7-12(16)15-10(2)13(18-14(15)17)11-8-5-4-6-9-11/h1-14,21H,15-16H2;1-12,16H,13-14H2;4-9,14H,3,10-11H2,1-2H3;2*3-10,13H,1-2H3/b13-11+;;12-7+;2*7-3+/t21-;16-;14-;2*10-,13+/m00010/s1.
What are the key properties of (4S)-4-benzyl-3-[(E)-2-methylpent-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-naphthalen-2-ylprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-(3-phenylsulfanylprop-2-enoyl)-1,3-oxazolidin-2-one;(4R,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E)-2-methylpent-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-naphthalen-2-ylprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-(3-phenylsulfanylprop-2-enoyl)-1,3-oxazolidin-2-one;(4R,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 1460.71 g/mol, XLogP of 16.60, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E)-2-methylpent-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-naphthalen-2-ylprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-(3-phenylsulfanylprop-2-enoyl)-1,3-oxazolidin-2-one;(4R,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 157452637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).