(4R,5S)-3-[(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C24H25NO3S2 — CID 11743929

IUPAC(4R,5S)-3-[(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](C=C1SCCCS1)Cc1ccccc1
InChIInChI=1S/C24H25NO3S2/c1-17-22(19-11-6-3-7-12-19)28-24(27)25(17)23(26)20(15-18-9-4-2-5-10-18)16-21-29-13-8-14-30-21/h2-7,9-12,16-17,20,22H,8,13-15H2,1H3/t17-,20-,22-/m1/s1
InChIKeyCTBWRRMAOZEAEE-NQSCKRDGSA-N
MW439.60 g/mol
LogP5.67
Rot. Bonds5

About (4R,5S)-3-[(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 11743929) has the molecular formula C24H25NO3S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is (4R,5S)-3-[(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID11743929
Molecular FormulaC24H25NO3S2
Molecular Weight439.60 g/mol
Exact Mass439.13
IUPAC Name(4R,5S)-3-[(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](C=C1SCCCS1)Cc1ccccc1
InChIInChI=1S/C24H25NO3S2/c1-17-22(19-11-6-3-7-12-19)28-24(27)25(17)23(26)20(15-18-9-4-2-5-10-18)16-21-29-13-8-14-30-21/h2-7,9-12,16-17,20,22H,8,13-15H2,1H3/t17-,20-,22-/m1/s1
InChIKeyCTBWRRMAOZEAEE-NQSCKRDGSA-N
XLogP5.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5S)-3-[3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10089183
(4R,5S)-3-[(2R)-2-fluoro-2-phenylacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 15402825
(4S,5R)-3-[(2S)-2-fluoro-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135056188
(4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10906067
(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11418525
(4S)-3-[(1S,2R)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11452694
(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893984
(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893985
4-Methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 135059170
(4R,5S)-3-hexanoyl-4-methyl-5-phenyloxazolidin-2-one
CID 10858719
(4S)-5,5-diphenyl-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10927791
(4S,5R)-4-methyl-5-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 11077752

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 11743929) is (4R,5S)-3-[(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](C=C1SCCCS1)Cc1ccccc1.
What is the InChIKey of (4R,5S)-3-[(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is CTBWRRMAOZEAEE-NQSCKRDGSA-N. The full InChI is InChI=1S/C24H25NO3S2/c1-17-22(19-11-6-3-7-12-19)28-24(27)25(17)23(26)20(15-18-9-4-2-5-10-18)16-21-29-13-8-14-30-21/h2-7,9-12,16-17,20,22H,8,13-15H2,1H3/t17-,20-,22-/m1/s1.
What are the key properties of (4R,5S)-3-[(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 439.60 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11743929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).