(2S,3S)-1-(4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-3-hydroxy-2-prop-2-enylpent-4-en-1-one

C18H21NO3S — CID 18393864

IUPAC(2S,3S)-1-(4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-3-hydroxy-2-prop-2-enylpent-4-en-1-one
SMILESC=CC[C@H](C(=O)N1C(=S)OCC1Cc1ccccc1)[C@@H](O)C=C
InChIInChI=1S/C18H21NO3S/c1-3-8-15(16(20)4-2)17(21)19-14(12-22-18(19)23)11-13-9-6-5-7-10-13/h3-7,9-10,14-16,20H,1-2,8,11-12H2/t14?,15-,16-/m0/s1
InChIKeyUAYDXJYDCCPLFV-YVZMLIKISA-N
MW331.44 g/mol
LogP2.48
Rot. Bonds7

About (2S,3S)-1-(4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-3-hydroxy-2-prop-2-enylpent-4-en-1-one

(2S,3S)-1-(4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-3-hydroxy-2-prop-2-enylpent-4-en-1-one (PubChem CID 18393864) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (2S,3S)-1-(4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-3-hydroxy-2-prop-2-enylpent-4-en-1-one.

Molecular Properties

Compound Name(2S,3S)-1-(4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-3-hydroxy-2-prop-2-enylpent-4-en-1-one
PubChem CID18393864
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(2S,3S)-1-(4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-3-hydroxy-2-prop-2-enylpent-4-en-1-one
SMILESC=CC[C@H](C(=O)N1C(=S)OCC1Cc1ccccc1)[C@@H](O)C=C
InChIInChI=1S/C18H21NO3S/c1-3-8-15(16(20)4-2)17(21)19-14(12-22-18(19)23)11-13-9-6-5-7-10-13/h3-7,9-10,14-16,20H,1-2,8,11-12H2/t14?,15-,16-/m0/s1
InChIKeyUAYDXJYDCCPLFV-YVZMLIKISA-N
XLogP2.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-phenyl-2-prop-2-enylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 67113562
(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methyl-2-prop-2-enoxypentan-1-one
CID 101235876
(4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one
CID 14604020
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-prop-2-enyloctanoyl]-1,3-oxazolidin-2-one
CID 11175810
(4S)-4-benzyl-3-[(2S,3R,5S)-3-hydroxy-5-methyl-2-prop-2-enyl-7-tri(propan-2-yl)silylhept-6-ynoyl]-1,3-oxazolidin-2-one
CID 11548010
tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate
CID 66586464
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-phenylmethoxypent-4-enoyl]-1,3-oxazolidin-2-one
CID 11222755
(Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one
CID 24862496
tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate
CID 10981603
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-[(2R)-4-methyl-1-phenylmethoxypent-4-en-2-yl]oxyhept-6-en-1-one
CID 11504613
(2S,3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethyl-3-hydroxyhexane-1,5-dione
CID 156527029
(2S)-2-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]cyclopropyl]pent-4-enoate
CID 142892648

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-3-hydroxy-2-prop-2-enylpent-4-en-1-one?
The IUPAC name of (2S,3S)-1-(4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-3-hydroxy-2-prop-2-enylpent-4-en-1-one (CID 18393864) is (2S,3S)-1-(4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-3-hydroxy-2-prop-2-enylpent-4-en-1-one.
What is the SMILES notation for (2S,3S)-1-(4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-3-hydroxy-2-prop-2-enylpent-4-en-1-one?
The canonical SMILES for (2S,3S)-1-(4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-3-hydroxy-2-prop-2-enylpent-4-en-1-one is C=CC[C@H](C(=O)N1C(=S)OCC1Cc1ccccc1)[C@@H](O)C=C.
What is the InChIKey of (2S,3S)-1-(4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-3-hydroxy-2-prop-2-enylpent-4-en-1-one?
The InChIKey is UAYDXJYDCCPLFV-YVZMLIKISA-N. The full InChI is InChI=1S/C18H21NO3S/c1-3-8-15(16(20)4-2)17(21)19-14(12-22-18(19)23)11-13-9-6-5-7-10-13/h3-7,9-10,14-16,20H,1-2,8,11-12H2/t14?,15-,16-/m0/s1.
What are the key properties of (2S,3S)-1-(4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-3-hydroxy-2-prop-2-enylpent-4-en-1-one?
(2S,3S)-1-(4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-3-hydroxy-2-prop-2-enylpent-4-en-1-one has a molecular weight of 331.44 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-3-hydroxy-2-prop-2-enylpent-4-en-1-one is sourced from PubChem (CID 18393864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).