(Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one

C15H16INO2S — CID 24862496

IUPAC(Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one
SMILESO=C(CC/C=C\I)N1C(=S)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H16INO2S/c16-9-5-4-8-14(18)17-13(11-19-15(17)20)10-12-6-2-1-3-7-12/h1-3,5-7,9,13H,4,8,10-11H2/b9-5-/t13-/m0/s1
InChIKeyLVUNNSSHJZKCKB-QGOGUYACSA-N
MW401.27 g/mol
LogP3.47
Rot. Bonds5

About (Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one

(Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one (PubChem CID 24862496) has the molecular formula C15H16INO2S and a molecular weight of 401.27 g/mol. Its IUPAC name is (Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one
PubChem CID24862496
Molecular FormulaC15H16INO2S
Molecular Weight401.27 g/mol
Exact Mass400.99
IUPAC Name(Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one
SMILESO=C(CC/C=C\I)N1C(=S)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H16INO2S/c16-9-5-4-8-14(18)17-13(11-19-15(17)20)10-12-6-2-1-3-7-12/h1-3,5-7,9,13H,4,8,10-11H2/b9-5-/t13-/m0/s1
InChIKeyLVUNNSSHJZKCKB-QGOGUYACSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one with MolForge

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Related Compounds

1,6-bis[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,6-dione
CID 92642348
1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,4-dione
CID 176582828
(4S)-4-benzyl-3-(4-phenylbutanoyl)-1,3-oxazolidin-2-one
CID 10592004
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
4-benzyl-3-[(E)-5-methyl-6-phosphanyloxyhex-4-enoyl]-1,3-oxazolidin-2-one
CID 23397650
(2S,3S)-1-(4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-3-hydroxy-2-prop-2-enylpent-4-en-1-one
CID 18393864
(4S)-4-benzyl-3-pent-4-ynoyl-1,3-oxazolidin-2-one
CID 102401586
(4R)-4-benzyl-3-(6-phenylhexanoyl)-1,3-oxazolidin-2-one
CID 70251380
(4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
CID 71477692
(4R)-4-benzyl-3-undecanoyl-1,3-oxazolidin-2-one
CID 71349223
(4R)-4-benzyl-3-octanoyl-1,3-oxazolidin-2-one
CID 10286343

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one?
The IUPAC name of (Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one (CID 24862496) is (Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one.
What is the SMILES notation for (Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one?
The canonical SMILES for (Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one is O=C(CC/C=C\I)N1C(=S)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one?
The InChIKey is LVUNNSSHJZKCKB-QGOGUYACSA-N. The full InChI is InChI=1S/C15H16INO2S/c16-9-5-4-8-14(18)17-13(11-19-15(17)20)10-12-6-2-1-3-7-12/h1-3,5-7,9,13H,4,8,10-11H2/b9-5-/t13-/m0/s1.
What are the key properties of (Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one?
(Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one has a molecular weight of 401.27 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one is sourced from PubChem (CID 24862496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).