(4S,5R)-3-[(2R,3R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C27H26ClNO4S — CID 24992299

IUPAC(4S,5R)-3-[(2R,3R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCS[C@@H](c1ccccc1)[C@@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C27H26ClNO4S/c1-17-24(19-9-5-3-6-10-19)33-27(32)29(17)26(31)22(23(30)18-13-15-21(28)16-14-18)25(34-2)20-11-7-4-8-12-20/h3-17,22-25,30H,1-2H3/t17-,22-,23-,24-,25-/m0/s1
InChIKeyWCMNWXGACPRTDB-QAMDWANKSA-N
MW496.03 g/mol
LogP6.20
Rot. Bonds7

About (4S,5R)-3-[(2R,3R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4S,5R)-3-[(2R,3R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 24992299) has the molecular formula C27H26ClNO4S and a molecular weight of 496.03 g/mol. Its IUPAC name is (4S,5R)-3-[(2R,3R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[(2R,3R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID24992299
Molecular FormulaC27H26ClNO4S
Molecular Weight496.03 g/mol
Exact Mass495.13
IUPAC Name(4S,5R)-3-[(2R,3R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCS[C@@H](c1ccccc1)[C@@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C27H26ClNO4S/c1-17-24(19-9-5-3-6-10-19)33-27(32)29(17)26(31)22(23(30)18-13-15-21(28)16-14-18)25(34-2)20-11-7-4-8-12-20/h3-17,22-25,30H,1-2H3/t17-,22-,23-,24-,25-/m0/s1
InChIKeyWCMNWXGACPRTDB-QAMDWANKSA-N
XLogP6.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,5R)-3-[(2R,3R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

8-(4-Chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 72967656
(4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one
CID 11683353
(4S)-4-benzyl-3-[(2R,3S)-2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
CID 89478914
4-benzyl-3-[(2R,3S)-2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
CID 89478915
4-Benzyl-3-[2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
CID 123567354
(4R)-3-[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11563802
3-[(2R,3S,4R)-2-(2-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 102512000
(-)-(4R,5S)-3-[2(R)-(4-Chlorophenyl)propionyl]-4-methyl-5-phenyloxazolidin-2-one
CID 139070118
(5S,6R)-3-[(2S,3S)-2-benzyl-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 139089604
(2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 177850331
(4S)-4-benzyl-3-[(2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one
CID 11654818
2-[3-(4-chlorophenyl)propyl-[(2R,3S,4R)-4-(4-fluorophenyl)-3-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetic acid
CID 155988009

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[(2R,3R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[(2R,3R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 24992299) is (4S,5R)-3-[(2R,3R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[(2R,3R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[(2R,3R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is CS[C@@H](c1ccccc1)[C@@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of (4S,5R)-3-[(2R,3R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is WCMNWXGACPRTDB-QAMDWANKSA-N. The full InChI is InChI=1S/C27H26ClNO4S/c1-17-24(19-9-5-3-6-10-19)33-27(32)29(17)26(31)22(23(30)18-13-15-21(28)16-14-18)25(34-2)20-11-7-4-8-12-20/h3-17,22-25,30H,1-2H3/t17-,22-,23-,24-,25-/m0/s1.
What are the key properties of (4S,5R)-3-[(2R,3R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[(2R,3R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 496.03 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[(2R,3R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3-methylsulfanyl-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 24992299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).